N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 428290
• 分子式: C11H10N8O
• 平均质量: 270.2501
• 单一同位素质量: 270.09775698
• SMILES: n1(c2c(CNC(=O)c3[nH]nnc3)cccn2)ncnc1
• Canonical SMILES: O=C(c1cnn[nH]1)NCc1cccnc1n1cncn1
• InChI: InChI=1S/C11H10N8O/c20-11(9-5-15-18-17-9)14-4-8-2-1-3-13-10(8)19-7-12-6-16-19/h1-3,5-7H,4H2,(H,14,20)(H,15,17,18)
• InChIKey: FAYWNZZIBAKGQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-{[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-3H-1,2,3-triazole-4-carboxamide
• 别名: N-{[2-(1H-1,2,4-triazol-1-yl)-3-pyridinyl]methyl}-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.157128
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6927736
• LogD (pH = 7.4): -1.7209723
• Log P: -0.60857147
• 摩尔折射率: 72.26 cm^3
• 极化性: 25.283558 Å^3
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.43
• LOG S: -1.26
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 4