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

• ChemBase编号: 643149
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: n1(c2c(CNC(=O)c3cc(ncc3)CCC)cccn2)ncnc1
• Canonical SMILES: CCCc1nccc(c1)C(=O)NCc1cccnc1n1cncn1
• InChI: InChI=1S/C17H18N6O/c1-2-4-15-9-13(6-8-19-15)17(24)21-10-14-5-3-7-20-16(14)23-12-18-11-22-23/h3,5-9,11-12H,2,4,10H2,1H3,(H,21,24)
• InChIKey: AYJVVMPBALYCKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.154183
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5967485
• LogD (pH = 7.4): 1.6067919
• Log P: 1.6069216
• 摩尔折射率: 92.0006 cm^3
• 极化性: 33.7829 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 1.8
• LOG S: -3.09
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6