6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]pyridine-3-carboxylic acid

• ChemBase编号: 726418
• 分子式: C17H15N3O2
• 平均质量: 293.3199
• 单一同位素质量: 293.11642674
• SMILES: n1(nc(cc1C)C)c1cc(c2ncc(C(=O)O)cc2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C17H15N3O2/c1-11-8-12(2)20(19-11)15-5-3-4-13(9-15)16-7-6-14(10-18-16)17(21)22/h3-10H,1-2H3,(H,21,22)
• InChIKey: JWUPTXNDOORKBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]pyridine-3-carboxylic acid
• IUPAC传统名: 6-[3-(3,5-dimethylpyrazol-1-yl)phenyl]pyridine-3-carboxylic acid
• 别名: 6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.9531631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1010022
• LogD (pH = 7.4): -0.42474395
• Log P: 2.3054552
• 摩尔折射率: 84.0244 cm^3
• 极化性: 33.320118 Å^3
• 极化表面积: 68.01 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: 1
• Log P: 2.97
• LOG S: -3.88
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 3