(1R,2S)-2-[1-(2-hydroxyethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-N-methylcyclohexane-1-carboxamide

• ChemBase编号: 625601
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(n(nc1c1ccncc1)CCO)[C@@H]1[C@H](C(=O)NC)CCCC1
• Canonical SMILES: OCCn1nc(nc1[C@H]1CCCC[C@H]1C(=O)NC)c1ccncc1
• InChI: InChI=1S/C17H23N5O2/c1-18-17(24)14-5-3-2-4-13(14)16-20-15(21-22(16)10-11-23)12-6-8-19-9-7-12/h6-9,13-14,23H,2-5,10-11H2,1H3,(H,18,24)/t13-,14+/m0/s1
• InChIKey: ZNPUUYGVHHQZTI-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-2-[1-(2-hydroxyethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-N-methylcyclohexane-1-carboxamide
• IUPAC传统名: (1R,2S)-2-[2-(2-hydroxyethyl)-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]-N-methylcyclohexane-1-carboxamide
• 别名: (1R*,2S*)-2-[1-(2-hydroxyethyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl]-N-methylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.150445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.99191254
• LogD (pH = 7.4): 0.99304974
• Log P: 0.9930643
• 摩尔折射率: 112.2837 cm^3
• 极化性: 35.076538 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.0
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5