3-(isoquinolin-5-yl)-5-[(propan-2-yl)sulfamoyl]benzoic acid

• ChemBase编号: 484139
• 分子式: C19H18N2O4S
• 平均质量: 370.42222
• 单一同位素质量: 370.09872807
• SMILES: S(=O)(=O)(c1cc(c2c3c(cncc3)ccc2)cc(C(=O)O)c1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(cc(c1)c1cccc2c1ccnc2)C(=O)O)C
• InChI: InChI=1S/C19H18N2O4S/c1-12(2)21-26(24,25)16-9-14(8-15(10-16)19(22)23)17-5-3-4-13-11-20-7-6-18(13)17/h3-12,21H,1-2H3,(H,22,23)
• InChIKey: HSKWGGRSXAVFAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(isoquinolin-5-yl)-5-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-(isopropylsulfamoyl)-5-(isoquinolin-5-yl)benzoic acid
• 别名: 3-[(isopropylamino)sulfonyl]-5-isoquinolin-5-ylbenzoic acid

理论计算性质

JChem

• Acid pKa: 3.6417654
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0337768
• LogD (pH = 7.4): -0.5229856
• Log P: 1.6605973
• 摩尔折射率: 98.9657 cm^3
• 极化性: 41.00377 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: 3.61
• LOG S: -4.98
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 4