N,N-dimethyl-6-[4-(1H-pyrazol-5-yl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 840072
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: C(=O)(c1cnc(c2ccc(c3[nH]ncc3)cc2)cc1)N(C)C
• Canonical SMILES: O=C(c1ccc(nc1)c1ccc(cc1)c1[nH]ncc1)N(C)C
• InChI: InChI=1S/C17H16N4O/c1-21(2)17(22)14-7-8-15(18-11-14)12-3-5-13(6-4-12)16-9-10-19-20-16/h3-11H,1-2H3,(H,19,20)
• InChIKey: FUOHMQYPQSPLLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-[4-(1H-pyrazol-5-yl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-6-[4-(2H-pyrazol-3-yl)phenyl]pyridine-3-carboxamide
• 别名: N,N-dimethyl-6-[4-(1H-pyrazol-5-yl)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 11.932252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9566498
• LogD (pH = 7.4): 1.9580219
• Log P: 1.958052
• 摩尔折射率: 86.2382 cm^3
• 极化性: 34.700493 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.97
• LOG S: -2.16
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3