6-methyl-2-[3-(1H-pyrazol-3-yl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 597349
• 分子式: C16H14N4O
• 平均质量: 278.30856
• 单一同位素质量: 278.11676109
• SMILES: c1(c(nc(cc1)C)c1cc(c2n[nH]cc2)ccc1)C(=O)N
• Canonical SMILES: Cc1ccc(c(n1)c1cccc(c1)c1cc[nH]n1)C(=O)N
• InChI: InChI=1S/C16H14N4O/c1-10-5-6-13(16(17)21)15(19-10)12-4-2-3-11(9-12)14-7-8-18-20-14/h2-9H,1H3,(H2,17,21)(H,18,20)
• InChIKey: CPEZCTBRKDXCKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.318422
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0918858
• LogD (pH = 7.4): 2.1077137
• Log P: 2.1079192
• 摩尔折射率: 80.7868 cm^3
• 极化性: 32.785755 Å^3
• 极化表面积: 84.66 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: 2
• Log P: 2.13
• LOG S: -3.05
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3