N,N-diethyl-1-[(1s,4s)-4-[3-(pyridin-3-yl)propanamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 774292
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)CCc2cnccc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)CCc1cccnc1)CC
• InChI: InChI=1S/C21H30N6O2/c1-3-26(4-2)21(29)19-15-27(25-24-19)18-10-8-17(9-11-18)23-20(28)12-7-16-6-5-13-22-14-16/h5-6,13-15,17-18H,3-4,7-12H2,1-2H3,(H,23,28)/t17-,18+
• InChIKey: BTASBNNQRBMEMZ-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[(1s,4s)-4-[3-(pyridin-3-yl)propanamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[(1s,4s)-4-[3-(pyridin-3-yl)propanamido]cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-(cis-4-{[3-(3-pyridinyl)propanoyl]amino}cyclohexyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.906228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5115296
• LogD (pH = 7.4): 1.6021193
• Log P: 1.6034416
• 摩尔折射率: 122.2664 cm^3
• 极化性: 42.16037 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.34
• LOG S: -4.5
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6