1-[(2R)-4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl](1,1,2,3,3-2H5)butyl]-1H-imidazole; nitric acid

• ChemBase编号: 163180
• 分子式: C19H18Cl3N3O3S
• 平均质量: 474.78852
• 单一同位素质量: 473.01344549
• SMILES: c1c(ccc(c1)CCC(Cn1ccnc1)Sc1c(cccc1Cl)Cl)Cl.[N+](=O)([O-])O
• Canonical SMILES: Clc1ccc(cc1)CCC(Sc1c(Cl)cccc1Cl)Cn1cncc1.[O-][N+](=O)O
• InChI: InChI=1S/C19H17Cl3N2S.HNO3/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;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4)/t16-;/m0./s1
• InChIKey: ZHPWRQIPPNZNML-NTISSMGPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R)-4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl](1,1,2,3,3-^2H₅)butyl]-1H-imidazole; nitric acid
• IUPAC传统名: 1-[(2R)-4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl](1,1,2,3,3-^2H₅)butyl]imidazole; acid, nitric
• 别名: 1-[4-(4-Chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]-1H-imidazole-d5 Nitrate; RS-35887-d5; Femstat-d5; Gynomyk-d5; rac Butoconazole-d5 Nitrate

登记号

• PubChem SID: 162257315
• PubChem CID: 71314341

理论计算性质

• 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: 42.292732 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

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide; Methanol
• 外观: White Solid
• 熔点: 156-158°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - B690272

Imidazole derivative with antifungal properties.

参考文献

• Walker, K.A.M., et al.: J. Med. Chem., 21, 840 (1978)
• Odds, F.C., et al.: J. Antimicrob. Chemother., 14, 105 (1978)