(1R,2S)-N-methyl-2-[1-phenyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexane-1-carboxamide

• ChemBase编号: 537465
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(nc(nn1c1ccccc1)c1ccncc1)[C@@H]1[C@H](C(=O)NC)CCCC1
• Canonical SMILES: CNC(=O)[C@@H]1CCCC[C@@H]1c1nc(nn1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C21H23N5O/c1-22-21(27)18-10-6-5-9-17(18)20-24-19(15-11-13-23-14-12-15)25-26(20)16-7-3-2-4-8-16/h2-4,7-8,11-14,17-18H,5-6,9-10H2,1H3,(H,22,27)/t17-,18+/m0/s1
• InChIKey: ZMBRUMVDKYIRRZ-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.687946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3354871
• LogD (pH = 7.4): 3.3365715
• Log P: 3.3365853
• 摩尔折射率: 115.4497 cm^3
• 极化性: 41.123955 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.33
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4