2-amino-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyridine-4-carboxamide

• ChemBase编号: 627145
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: C(=O)(N(Cc1cc(n2nccc2)ccc1)C)c1cc(ncc1)N
• Canonical SMILES: Nc1nccc(c1)C(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C17H17N5O/c1-21(17(23)14-6-8-19-16(18)11-14)12-13-4-2-5-15(10-13)22-9-3-7-20-22/h2-11H,12H2,1H3,(H2,18,19)
• InChIKey: VFTVBSGNIMWBCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyridine-4-carboxamide
• IUPAC传统名: 2-amino-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}pyridine-4-carboxamide
• 别名: 2-amino-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5082669
• LogD (pH = 7.4): 1.6276153
• Log P: 1.629389
• 摩尔折射率: 90.7611 cm^3
• 极化性: 33.752174 Å^3
• 极化表面积: 77.04 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: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.34
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4