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

• ChemBase编号: 661246
• 分子式: C12H11N7O
• 平均质量: 269.26204
• 单一同位素质量: 269.10250801
• SMILES: n1c(n[nH]c1CNC(=O)c1c[nH]nc1)c1ccncc1
• Canonical SMILES: O=C(c1c[nH]nc1)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C12H11N7O/c20-12(9-5-15-16-6-9)14-7-10-17-11(19-18-10)8-1-3-13-4-2-8/h1-6H,7H2,(H,14,20)(H,15,16)(H,17,18,19)
• InChIKey: IUZOYFSCQSIYRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7392926
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.03184816
• LogD (pH = 7.4): -0.18977042
• Log P: -0.02823201
• 摩尔折射率: 83.7758 cm^3
• 极化性: 26.75511 Å^3
• 极化表面积: 112.24 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: 5
• 质子供体: 3
• Log P: -0.25
• LOG S: -2.26
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 4