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

• ChemBase编号: 759266
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(n(nc(n1)CCSC)C1CCCCC1)c1cc2nc([nH]c2cc1)CO
• Canonical SMILES: CSCCc1nn(c(n1)c1ccc2c(c1)nc([nH]2)CO)C1CCCCC1
• InChI: InChI=1S/C19H25N5OS/c1-26-10-9-17-22-19(24(23-17)14-5-3-2-4-6-14)13-7-8-15-16(11-13)21-18(12-25)20-15/h7-8,11,14,25H,2-6,9-10,12H2,1H3,(H,20,21)
• InChIKey: VHKIGIMEXGTFKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.827904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5944915
• LogD (pH = 7.4): 3.6362998
• Log P: 3.637003
• 摩尔折射率: 127.0103 cm^3
• 极化性: 42.04891 Å^3
• 极化表面积: 79.62 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: 2
• Log P: 3.21
• LOG S: -4.65
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6