(1R,2R)-2-[5-methyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]cyclohexan-1-ol

• ChemBase编号: 845192
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: n1(nc(nc1C)c1ccncc1)[C@H]1[C@H](O)CCCC1
• Canonical SMILES: O[C@@H]1CCCC[C@H]1n1nc(nc1C)c1ccncc1
• InChI: InChI=1S/C14H18N4O/c1-10-16-14(11-6-8-15-9-7-11)17-18(10)12-4-2-3-5-13(12)19/h6-9,12-13,19H,2-5H2,1H3/t12-,13-/m1/s1
• InChIKey: OYJGEVZPULDBAG-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-2-[5-methyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]cyclohexan-1-ol
• IUPAC传统名: (1R,2R)-2-[5-methyl-3-(pyridin-4-yl)-1,2,4-triazol-1-yl]cyclohexan-1-ol
• 别名: (1R*,2R*)-2-(5-methyl-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl)cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.444792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6464391
• LogD (pH = 7.4): 1.6477429
• Log P: 1.6477596
• 摩尔折射率: 94.2061 cm^3
• 极化性: 28.252434 Å^3
• 极化表面积: 63.83 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: 1
• Log P: 1.06
• LOG S: -1.99
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 2