1-(cyclohexylmethyl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 819630
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C21H30N6O2/c28-21(19-16-27(25-24-19)15-17-6-2-1-3-7-17)23-14-20(18-8-4-5-9-22-18)26-10-12-29-13-11-26/h4-5,8-9,16-17,20H,1-3,6-7,10-15H2,(H,23,28)
• InChIKey: CVULRTFWVZXHHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[2-(4-morpholinyl)-2-(2-pyridinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.706463
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1402159
• LogD (pH = 7.4): 2.194298
• Log P: 2.1950529
• 摩尔折射率: 121.4389 cm^3
• 极化性: 42.434643 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.38
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7