N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 791181
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: c1(C(=O)N(Cc2ccncc2)CCCn2cncc2)[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)N(Cc1ccncc1)CCCn1cncc1
• InChI: InChI=1S/C15H17N7O/c23-15(14-10-18-20-19-14)22(11-13-2-4-16-5-3-13)8-1-7-21-9-6-17-12-21/h2-6,9-10,12H,1,7-8,11H2,(H,18,19,20)
• InChIKey: DCLIHOSXAIDVQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)-3H-1,2,3-triazole-4-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-N-(4-pyridinylmethyl)-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.075148
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1436843
• LogD (pH = 7.4): -1.6135498
• Log P: -1.4149542
• 摩尔折射率: 86.1133 cm^3
• 极化性: 31.606348 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: -1.17
• LOG S: -0.48
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 7