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

• ChemBase编号: 695887
• 分子式: C19H16N2O4S
• 平均质量: 368.40634
• 单一同位素质量: 368.083078
• SMILES: S(=O)(=O)(c1cc(c2c3c(cncc3)ccc2)cc(C(=O)O)c1)NC1CC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NC1CC1)c1cccc2c1ccnc2
• InChI: InChI=1S/C19H16N2O4S/c22-19(23)14-8-13(9-16(10-14)26(24,25)21-15-4-5-15)17-3-1-2-12-11-20-7-6-18(12)17/h1-3,6-11,15,21H,4-5H2,(H,22,23)
• InChIKey: WTHRGSXFUYSVNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.6417558
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.72595334
• LogD (pH = 7.4): -0.83080983
• Log P: 1.3527756
• 摩尔折射率: 97.0095 cm^3
• 极化性: 40.272213 Å^3
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.53
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 4