2-{3-[(3-chlorophenyl)methyl]-5-[(pyridin-4-ylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 592302
• 分子式: C17H17ClN4OS
• 平均质量: 360.86108
• 单一同位素质量: 360.08115986
• SMILES: n1c(n(nc1Cc1cc(Cl)ccc1)CCO)CSc1ccncc1
• Canonical SMILES: OCCn1nc(nc1CSc1ccncc1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H17ClN4OS/c18-14-3-1-2-13(10-14)11-16-20-17(22(21-16)8-9-23)12-24-15-4-6-19-7-5-15/h1-7,10,23H,8-9,11-12H2
• InChIKey: BVIRLGNPYBARFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3-chlorophenyl)methyl]-5-[(pyridin-4-ylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[(3-chlorophenyl)methyl]-5-[(pyridin-4-ylsulfanyl)methyl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{3-(3-chlorobenzyl)-5-[(pyridin-4-ylthio)methyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.385328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7293403
• LogD (pH = 7.4): 2.8338192
• Log P: 2.8353739
• 摩尔折射率: 109.2681 cm^3
• 极化性: 37.286335 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.61
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 7