2-{3-cyclopentyl-5-[2-(methylsulfanyl)pyridin-3-yl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 456376
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: n1c(n(nc1C1CCCC1)CCO)c1c(nccc1)SC
• Canonical SMILES: OCCn1nc(nc1c1cccnc1SC)C1CCCC1
• InChI: InChI=1S/C15H20N4OS/c1-21-15-12(7-4-8-16-15)14-17-13(11-5-2-3-6-11)18-19(14)9-10-20/h4,7-8,11,20H,2-3,5-6,9-10H2,1H3
• InChIKey: FLJZOXZBVXCCMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopentyl-5-[2-(methylsulfanyl)pyridin-3-yl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-cyclopentyl-5-[2-(methylsulfanyl)pyridin-3-yl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{3-cyclopentyl-5-[2-(methylthio)pyridin-3-yl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.384231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1498218
• LogD (pH = 7.4): 3.1504157
• Log P: 3.1504233
• 摩尔折射率: 107.6705 cm^3
• 极化性: 33.154587 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.82
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5