3-[1-(3,5-dimethylphenyl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoic acid

• ChemBase编号: 553842
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)c1cc(cc(c1)C)C
• Canonical SMILES: OC(=O)CCc1c(C)nn(c1C)c1cc(C)cc(c1)C
• InChI: InChI=1S/C16H20N2O2/c1-10-7-11(2)9-14(8-10)18-13(4)15(12(3)17-18)5-6-16(19)20/h7-9H,5-6H2,1-4H3,(H,19,20)
• InChIKey: XPBBKJNYLWHCMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,5-dimethylphenyl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoic acid
• IUPAC传统名: 3-[1-(3,5-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
• 别名: 3-[1-(3,5-dimethylphenyl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.27094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2105775
• LogD (pH = 7.4): 0.48910168
• Log P: 3.257351
• 摩尔折射率: 80.1519 cm^3
• 极化性: 30.488821 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -3.85
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4