N,N-dimethyl-2-[4-(1H-pyrazol-1-yl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 703360
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: c1(C(=O)N(C)C)c(nccc1)c1ccc(n2nccc2)cc1
• Canonical SMILES: CN(C(=O)c1cccnc1c1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C17H16N4O/c1-20(2)17(22)15-5-3-10-18-16(15)13-6-8-14(9-7-13)21-12-4-11-19-21/h3-12H,1-2H3
• InChIKey: PJKNZEUKCFCZPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[4-(1H-pyrazol-1-yl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-2-[4-(pyrazol-1-yl)phenyl]pyridine-3-carboxamide
• 别名: N,N-dimethyl-2-[4-(1H-pyrazol-1-yl)phenyl]nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1678214
• LogD (pH = 7.4): 2.1724012
• Log P: 2.17246
• 摩尔折射率: 85.8988 cm^3
• 极化性: 34.005398 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.77
• LOG S: -1.99
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3