2-[4-(2-fluoro-5-methoxyphenyl)-3,5-dimethyl-1H-pyrazol-1-yl]acetic acid

• ChemBase编号: 675745
• 分子式: C14H15FN2O3
• 平均质量: 278.2789032
• 单一同位素质量: 278.10667057
• SMILES: n1(nc(c(c1C)c1c(ccc(c1)OC)F)C)CC(=O)O
• Canonical SMILES: COc1ccc(c(c1)c1c(C)nn(c1C)CC(=O)O)F
• InChI: InChI=1S/C14H15FN2O3/c1-8-14(9(2)17(16-8)7-13(18)19)11-6-10(20-3)4-5-12(11)15/h4-6H,7H2,1-3H3,(H,18,19)
• InChIKey: VIGHPPZXAMRLOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-fluoro-5-methoxyphenyl)-3,5-dimethyl-1H-pyrazol-1-yl]acetic acid
• IUPAC传统名: [4-(2-fluoro-5-methoxyphenyl)-3,5-dimethylpyrazol-1-yl]acetic acid
• 别名: [4-(2-fluoro-5-methoxyphenyl)-3,5-dimethyl-1H-pyrazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.7953982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.057192486
• LogD (pH = 7.4): -1.4568279
• Log P: 1.4975986
• 摩尔折射率: 82.603 cm^3
• 极化性: 28.01142 Å^3
• 极化表面积: 64.35 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: 3.03
• LOG S: -3.42
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 4