1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl]-1H-imidazole

• ChemBase编号: 521
• 分子式: C19H17Cl3N2S
• 平均质量: 411.77568
• 单一同位素质量: 410.01780259
• SMILES: Clc1c(SC(CCc2ccc(Cl)cc2)Cn2ccnc2)c(Cl)ccc1
• Canonical SMILES: Clc1ccc(cc1)CCC(Sc1c(Cl)cccc1Cl)Cn1cncc1
• InChI: InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2
• InChIKey: SWLMUYACZKCSHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl]-1H-imidazole
• IUPAC传统名: butoconazole
• 商标名: Femstat; Femstat 3; Gynazole-1
• 别名: Butoconazol [INN-Spanish]; Butoconazole nitrate; Butoconazolum [INN-Latin]; Butoconazole; 1-(4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanyl-butyl)imidazole; Butoconazole nitrate

登记号

• CAS号: 64872-77-1; 64872-76-0
• PubChem SID: 46508016; 160963984
• PubChem CID: 47472

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.0206056
• LogD (pH = 7.4): 6.4849215
• Log P: 6.5524845
• 摩尔折射率: 108.986 cm^3
• 极化性: 42.21479 Å^3
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 6.7
• LOG S: -5.7
• 溶解度: 8.18e-04 g/l

分子性质

理化性质

• 溶解度: Nitrate salt: 0.26 mg/ml (practically insoluble)
• 疏水性(logP): 6.7

产品相关信息

• 纯度: 98%

详细说明

DrugBank - DB00639

• Drug Groups: approved
• Description: Butoconazole is an imidazole antifungal used in gynecology.
• Indication: For the local treatment of vulvovaginal candidiasis (infections caused by Candida)
• Pharmacology: Butoconazole is an imidazole derivative that has fungicidal activity in vitro against Candida spp. and has been demonstrated to be clinically effective against vaginal infections due to Candida albicans. Candida albicans has been identified as the predominant species responsible for vulvovaginal candidasis.
• Toxicity: Oral, rat: LD₅₀ = >1720 mg/kg.
• Affected Organisms: Fungi, yeast and protozoans
• Absorption: Following vaginal administration of butoconazole nitrate vaginal cream, 2% to 3 women, 1.7% (range 1.3-2.2%) of the dose was absorbed on average.
• External Links: Wikipedia; RxList; PDRhealth; Drugs.com