2-methyl-6-[3-(1H-pyrazol-3-yl)phenyl]pyridine-4-carboxylic acid

• ChemBase编号: 527916
• 分子式: C16H13N3O2
• 平均质量: 279.29332
• 单一同位素质量: 279.10077667
• SMILES: n1c(cc(C(=O)O)cc1C)c1cc(c2n[nH]cc2)ccc1
• Canonical SMILES: Cc1cc(cc(n1)c1cccc(c1)c1n[nH]cc1)C(=O)O
• InChI: InChI=1S/C16H13N3O2/c1-10-7-13(16(20)21)9-15(18-10)12-4-2-3-11(8-12)14-5-6-17-19-14/h2-9H,1H3,(H,17,19)(H,20,21)
• InChIKey: VOIIXDRWZBJGLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[3-(1H-pyrazol-3-yl)phenyl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-methyl-6-[3-(1H-pyrazol-3-yl)phenyl]pyridine-4-carboxylic acid
• 别名: 2-methyl-6-[3-(1H-pyrazol-3-yl)phenyl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.7521038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0133269
• LogD (pH = 7.4): -0.42960158
• Log P: 2.5683637
• 摩尔折射率: 78.9646 cm^3
• 极化性: 32.255974 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 3.59
• LOG S: -4.31
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3