3-(cyclopropylsulfamoyl)-5-(pyridin-3-yl)benzoic acid

• ChemBase编号: 860391
• 分子式: C15H14N2O4S
• 平均质量: 318.34766
• 单一同位素质量: 318.06742794
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cnccc1)NC1CC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NC1CC1)c1cccnc1
• InChI: InChI=1S/C15H14N2O4S/c18-15(19)12-6-11(10-2-1-5-16-9-10)7-14(8-12)22(20,21)17-13-3-4-13/h1-2,5-9,13,17H,3-4H2,(H,18,19)
• InChIKey: UBYQYMTZEVSVRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylsulfamoyl)-5-(pyridin-3-yl)benzoic acid
• IUPAC传统名: 3-(cyclopropylsulfamoyl)-5-(pyridin-3-yl)benzoic acid
• 别名: 3-[(cyclopropylamino)sulfonyl]-5-pyridin-3-ylbenzoic acid

理论计算性质

JChem

• Acid pKa: 3.6129522
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.31989747
• LogD (pH = 7.4): -1.8665035
• Log P: 0.41127926
• 摩尔折射率: 80.5593 cm^3
• 极化性: 32.783142 Å^3
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.28
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 4