2-{[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]formamido}-4-methanesulfonylbutanoic acid

• ChemBase编号: 519638
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NC(C(=O)O)CCS(=O)(=O)C)cc1
• Canonical SMILES: OC(=O)C(NC(=O)c1ccc(cc1)n1nc(cc1C)C)CCS(=O)(=O)C
• InChI: InChI=1S/C17H21N3O5S/c1-11-10-12(2)20(19-11)14-6-4-13(5-7-14)16(21)18-15(17(22)23)8-9-26(3,24)25/h4-7,10,15H,8-9H2,1-3H3,(H,18,21)(H,22,23)
• InChIKey: UJUHVZYVBOFQOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]formamido}-4-methanesulfonylbutanoic acid
• IUPAC传统名: 2-{[4-(3,5-dimethylpyrazol-1-yl)phenyl]formamido}-4-methanesulfonylbutanoic acid
• 别名: 2-{[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]amino}-4-(methylsulfonyl)butanoic acid

理论计算性质

JChem

• Acid pKa: 3.4179611
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.365928
• LogD (pH = 7.4): -3.5479765
• Log P: -0.6027727
• 摩尔折射率: 97.3123 cm^3
• 极化性: 37.732952 Å^3
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.72
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 7