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

• ChemBase编号: 560186
• 分子式: C13H19N7O
• 平均质量: 289.33626
• 单一同位素质量: 289.16510826
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1ncc[nH]1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1ncc[nH]1
• InChI: InChI=1S/C13H19N7O/c21-13(17-7-12-15-4-5-16-12)11-9-20(19-18-11)8-10-2-1-3-14-6-10/h4-5,9-10,14H,1-3,6-8H2,(H,15,16)(H,17,21)
• InChIKey: JIVKMLQJEYGIJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.627179
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.5587826
• LogD (pH = 7.4): -3.4786384
• Log P: -0.86381394
• 摩尔折射率: 88.6915 cm^3
• 极化性: 29.174385 Å^3
• 极化表面积: 100.52 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: 3
• Log P: -1.25
• LOG S: -1.55
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 5