{5-[(3,5-dichlorophenyl)sulfanyl]-4-(propan-2-yl)-1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl}methyl carbamate

• ChemBase编号: 6113
• 分子式: C20H20Cl2N4O2S
• 平均质量: 451.3694
• 单一同位素质量: 450.06840226
• SMILES: n1c(c(n(c1COC(=O)N)Cc1ccncc1)Sc1cc(Cl)cc(Cl)c1)C(C)C
• Canonical SMILES: NC(=O)OCc1nc(c(n1Cc1ccncc1)Sc1cc(Cl)cc(c1)Cl)C(C)C
• InChI: InChI=1S/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27)
• InChIKey: YQXCVAGCMNFUMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(3,5-dichlorophenyl)sulfanyl]-4-(propan-2-yl)-1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl}methyl carbamate
• IUPAC传统名: capravirine
• 别名: 5-(3,5-DICHLOROPHENYL)THIO-4-ISOPROPYL-1-(PYRIDIN-4-YL-METHYL)-1H-IMIDAZOL-2-YL-METHYL CARBAMATE

登记号

• PubChem SID: 160969538; 99444973
• PubChem CID: 1783

理论计算性质

JChem

• Acid pKa: 14.184349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5723925
• LogD (pH = 7.4): 4.854446
• Log P: 4.859671
• 摩尔折射率: 115.6762 cm^3
• 极化性: 45.049587 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.76
• LOG S: -5.07
• 溶解度: 3.87e-03 g/l

详细说明

DrugBank - DB08502

Drug information: experimental