(3R,5S)-5-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-ol

• ChemBase编号: 835544
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(n(nc(n1)C)C1CCCCC1)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@@H](C1)c1nc(nn1C1CCCCC1)C
• InChI: InChI=1S/C13H22N4O/c1-9-15-13(12-7-11(18)8-14-12)17(16-9)10-5-3-2-4-6-10/h10-12,14,18H,2-8H2,1H3/t11-,12+/m1/s1
• InChIKey: WGZSTMJGJIRWMM-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-ol
• IUPAC传统名: (3R,5S)-5-(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol
• 别名: (3R,5S)-5-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.828864
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3651798
• LogD (pH = 7.4): 0.37689084
• Log P: 1.0150756
• 摩尔折射率: 80.9533 cm^3
• 极化性: 27.045715 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.15
• LOG S: -0.15
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2