4-methyl-3-[3-(1H-pyrazol-3-yl)phenyl]benzoic acid

• ChemBase编号: 828601
• 分子式: C17H14N2O2
• 平均质量: 278.30526
• 单一同位素质量: 278.1055277
• SMILES: c1(cc(C(=O)O)ccc1C)c1cc(c2n[nH]cc2)ccc1
• Canonical SMILES: Cc1ccc(cc1c1cccc(c1)c1n[nH]cc1)C(=O)O
• InChI: InChI=1S/C17H14N2O2/c1-11-5-6-14(17(20)21)10-15(11)12-3-2-4-13(9-12)16-7-8-18-19-16/h2-10H,1H3,(H,18,19)(H,20,21)
• InChIKey: VDBVPCLUZFRJJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-[3-(1H-pyrazol-3-yl)phenyl]benzoic acid
• IUPAC传统名: 4-methyl-3-[3-(1H-pyrazol-3-yl)phenyl]benzoic acid
• 别名: 6-methyl-3'-(1H-pyrazol-3-yl)-3-biphenylcarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2012887
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8078866
• LogD (pH = 7.4): 1.0938447
• Log P: 4.128735
• 摩尔折射率: 81.9432 cm^3
• 极化性: 33.180836 Å^3
• 极化表面积: 65.98 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: 4.17
• LOG S: -4.79
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3