3-[(pyridin-2-ylmethyl)sulfamoyl]-5-(pyridin-3-yl)benzoic acid

• ChemBase编号: 493904
• 分子式: C18H15N3O4S
• 平均质量: 369.3944
• 单一同位素质量: 369.07832698
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cnccc1)NCc1ncccc1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NCc1ccccn1)c1cccnc1
• InChI: InChI=1S/C18H15N3O4S/c22-18(23)15-8-14(13-4-3-6-19-11-13)9-17(10-15)26(24,25)21-12-16-5-1-2-7-20-16/h1-11,21H,12H2,(H,22,23)
• InChIKey: HKXXXZDTDNAQJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4945478
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.19940685
• LogD (pH = 7.4): -1.7362772
• Log P: 0.14399044
• 摩尔折射率: 95.2816 cm^3
• 极化性: 38.513645 Å^3
• 极化表面积: 109.25 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: 2
• Log P: 1.98
• LOG S: -2.28
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 5