N-methyl-2-propyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyridine-4-carboxamide

• ChemBase编号: 441939
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: C(=O)(N(Cc1ccc(n2nccc2)cc1)C)c1cc(ncc1)CCC
• Canonical SMILES: CCCc1nccc(c1)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C20H22N4O/c1-3-5-18-14-17(10-12-21-18)20(25)23(2)15-16-6-8-19(9-7-16)24-13-4-11-22-24/h4,6-14H,3,5,15H2,1-2H3
• InChIKey: RVPNTXAKWCNOQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-propyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyridine-4-carboxamide
• IUPAC传统名: N-methyl-2-propyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}pyridine-4-carboxamide
• 别名: N-methyl-2-propyl-N-[4-(1H-pyrazol-1-yl)benzyl]isonicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.130976
• LogD (pH = 7.4): 3.140213
• Log P: 3.1403322
• 摩尔折射率: 99.5666 cm^3
• 极化性: 38.069363 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.66
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6