N-cyclohexyl-1-(piperidin-3-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 626220
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(Cc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccccn1)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C21H30N6O/c28-21(20-16-26(25-24-20)14-17-7-6-11-22-13-17)27(19-9-2-1-3-10-19)15-18-8-4-5-12-23-18/h4-5,8,12,16-17,19,22H,1-3,6-7,9-11,13-15H2
• InChIKey: DUMMMVANNMEVLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-(piperidin-3-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclohexyl-1-(piperidin-3-ylmethyl)-N-(pyridin-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-cyclohexyl-1-(piperidin-3-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0111653
• LogD (pH = 7.4): -0.5229267
• Log P: 2.2375317
• 摩尔折射率: 119.6415 cm^3
• 极化性: 41.728214 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -1.84
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6