N,N-dimethyl-6-[4-(1H-pyrazol-1-yl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 826740
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: C(=O)(c1cnc(c2ccc(n3nccc3)cc2)cc1)N(C)C
• Canonical SMILES: O=C(c1ccc(nc1)c1ccc(cc1)n1cccn1)N(C)C
• InChI: InChI=1S/C17H16N4O/c1-20(2)17(22)14-6-9-16(18-12-14)13-4-7-15(8-5-13)21-11-3-10-19-21/h3-12H,1-2H3
• InChIKey: WGHNZHUGNWCWGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-[4-(1H-pyrazol-1-yl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-6-[4-(pyrazol-1-yl)phenyl]pyridine-3-carboxamide
• 别名: N,N-dimethyl-6-[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): 2.17032
• LogD (pH = 7.4): 2.172433
• Log P: 2.17246
• 摩尔折射率: 85.8988 cm^3
• 极化性: 34.001453 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: 0.96
• LOG S: -2.15
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3