2-{4-[(benzylsulfamoyl)amino]-3,5-dimethyl-1H-pyrazol-1-yl}acetic acid

• ChemBase编号: 533564
• 分子式: C14H18N4O4S
• 平均质量: 338.38212
• 单一同位素质量: 338.10487608
• SMILES: c1(c(n(nc1C)CC(=O)O)C)NS(=O)(=O)NCc1ccccc1
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NS(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C14H18N4O4S/c1-10-14(11(2)18(16-10)9-13(19)20)17-23(21,22)15-8-12-6-4-3-5-7-12/h3-7,15,17H,8-9H2,1-2H3,(H,19,20)
• InChIKey: ZSKPLCOBEYUTOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(benzylsulfamoyl)amino]-3,5-dimethyl-1H-pyrazol-1-yl}acetic acid
• IUPAC传统名: {4-[(benzylsulfamoyl)amino]-3,5-dimethylpyrazol-1-yl}acetic acid
• 别名: (4-{[(benzylamino)sulfonyl]amino}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.3587337
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1556358
• LogD (pH = 7.4): -3.3715582
• Log P: -0.2757706
• 摩尔折射率: 95.7544 cm^3
• 极化性: 33.20478 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: 1.34
• LOG S: -2.42
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 5