5-(2-{1-cyclohexyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}ethyl)-4,6-dimethylpyrimidin-2-ol

• ChemBase编号: 601410
• 分子式: C19H29N5OS
• 平均质量: 375.53146
• 单一同位素质量: 375.20928157
• SMILES: n1(c(nc(n1)CCSC)CCc1c(nc(nc1C)O)C)C1CCCCC1
• Canonical SMILES: CSCCc1nn(c(n1)CCc1c(C)nc(nc1C)O)C1CCCCC1
• InChI: InChI=1S/C19H29N5OS/c1-13-16(14(2)21-19(25)20-13)9-10-18-22-17(11-12-26-3)23-24(18)15-7-5-4-6-8-15/h15H,4-12H2,1-3H3,(H,20,21,25)
• InChIKey: OTFZAEAZWNZWMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{1-cyclohexyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}ethyl)-4,6-dimethylpyrimidin-2-ol
• IUPAC传统名: 5-(2-{2-cyclohexyl-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl}ethyl)-4,6-dimethylpyrimidin-2-ol
• 别名: 5-(2-{1-cyclohexyl-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}ethyl)-4,6-dimethylpyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 14.241431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0629187
• LogD (pH = 7.4): 4.0634117
• Log P: 4.063418
• 摩尔折射率: 118.3931 cm^3
• 极化性: 40.478485 Å^3
• 极化表面积: 76.72 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: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.39
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 7