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

• ChemBase编号: 695384
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCc1nc(n[nH]1)c1ccncc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C15H17N7O/c1-2-3-11-8-12(20-19-11)15(23)17-9-13-18-14(22-21-13)10-4-6-16-7-5-10/h4-8H,2-3,9H2,1H3,(H,17,23)(H,19,20)(H,18,21,22)
• InChIKey: ZNHTVYQOLJANFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.759435
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1137227
• LogD (pH = 7.4): 0.9646088
• Log P: 1.1173325
• 摩尔折射率: 97.4727 cm^3
• 极化性: 32.180588 Å^3
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.33
• LOG S: -3.06
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 6