(R)-cyclohexyl({3-[2-(methylsulfanyl)ethyl]-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl})methanol

• ChemBase编号: 768967
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(n(nc(n1)CCSC)c1ncccc1)[C@@H](C1CCCCC1)O
• Canonical SMILES: CSCCc1nn(c(n1)[C@@H](C1CCCCC1)O)c1ccccn1
• InChI: InChI=1S/C17H24N4OS/c1-23-12-10-14-19-17(16(22)13-7-3-2-4-8-13)21(20-14)15-9-5-6-11-18-15/h5-6,9,11,13,16,22H,2-4,7-8,10,12H2,1H3/t16-/m1/s1
• InChIKey: NWYXBMMAJFLLBY-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (R)-cyclohexyl({3-[2-(methylsulfanyl)ethyl]-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl})methanol
• IUPAC传统名: (R)-cyclohexyl({5-[2-(methylsulfanyl)ethyl]-2-(pyridin-2-yl)-1,2,4-triazol-3-yl})methanol
• 别名: (R)-cyclohexyl{3-[2-(methylthio)ethyl]-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.135473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.795718
• LogD (pH = 7.4): 3.7957458
• Log P: 3.795747
• 摩尔折射率: 95.0892 cm^3
• 极化性: 36.240284 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.03
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 6