3-(1H-pyrazol-4-yl)-5-[(pyridin-2-ylmethyl)sulfamoyl]benzoic acid

• ChemBase编号: 542095
• 分子式: C16H14N4O4S
• 平均质量: 358.37176
• 单一同位素质量: 358.07357595
• SMILES: S(=O)(=O)(c1cc(c2c[nH]nc2)cc(C(=O)O)c1)NCc1ncccc1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NCc1ccccn1)c1cn[nH]c1
• InChI: InChI=1S/C16H14N4O4S/c21-16(22)12-5-11(13-8-18-19-9-13)6-15(7-12)25(23,24)20-10-14-3-1-2-4-17-14/h1-9,20H,10H2,(H,18,19)(H,21,22)
• InChIKey: QHYDTRGNLBQQPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-pyrazol-4-yl)-5-[(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-(1H-pyrazol-4-yl)-5-[(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
• 别名: 3-(1H-pyrazol-4-yl)-5-{[(pyridin-2-ylmethyl)amino]sulfonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5316691
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.8352613
• LogD (pH = 7.4): -2.31448
• Log P: 0.1707803
• 摩尔折射率: 91.1259 cm^3
• 极化性: 36.245876 Å^3
• 极化表面积: 125.04 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: 6
• 质子供体: 3
• Log P: 1.57
• LOG S: -1.85
• 极化表面积: 125.04 Å^2
• 可自由旋转的化学键: 5