2-(4-{[(4-fluorophenyl)carbamoyl]formamido}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

• ChemBase编号: 639312
• 分子式: C15H15FN4O4
• 平均质量: 334.3024032
• 单一同位素质量: 334.1077332
• SMILES: n1(nc(c(c1C)NC(=O)C(=O)Nc1ccc(F)cc1)C)CC(=O)O
• Canonical SMILES: Fc1ccc(cc1)NC(=O)C(=O)Nc1c(C)nn(c1C)CC(=O)O
• InChI: InChI=1S/C15H15FN4O4/c1-8-13(9(2)20(19-8)7-12(21)22)18-15(24)14(23)17-11-5-3-10(16)4-6-11/h3-6H,7H2,1-2H3,(H,17,23)(H,18,24)(H,21,22)
• InChIKey: PNNBMNHXIGTKFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(4-fluorophenyl)carbamoyl]formamido}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid
• IUPAC传统名: (4-{[(4-fluorophenyl)carbamoyl]formamido}-3,5-dimethylpyrazol-1-yl)acetic acid
• 别名: (4-{[[(4-fluorophenyl)amino](oxo)acetyl]amino}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.4907775
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1468862
• LogD (pH = 7.4): -2.4307337
• Log P: 0.6399535
• 摩尔折射率: 95.9388 cm^3
• 极化性: 30.404875 Å^3
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.13
• LOG S: -2.84
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 5