3-{2H,4H,5H,6H-cyclopenta[c]pyrazol-2-yl}-5-(cyclopentylsulfamoyl)benzoic acid

• ChemBase编号: 421257
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S(=O)(=O)(c1cc(n2nc3c(c2)CCC3)cc(C(=O)O)c1)NC1CCCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NC1CCCC1)n1nc2c(c1)CCC2
• InChI: InChI=1S/C18H21N3O4S/c22-18(23)13-8-15(21-11-12-4-3-7-17(12)19-21)10-16(9-13)26(24,25)20-14-5-1-2-6-14/h8-11,14,20H,1-7H2,(H,22,23)
• InChIKey: IEFZUCSPEVTUJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2H,4H,5H,6H-cyclopenta[c]pyrazol-2-yl}-5-(cyclopentylsulfamoyl)benzoic acid
• IUPAC传统名: 3-{4H,5H,6H-cyclopenta[c]pyrazol-2-yl}-5-(cyclopentylsulfamoyl)benzoic acid
• 别名: 3-[(cyclopentylamino)sulfonyl]-5-(5,6-dihydrocyclopenta[c]pyrazol-2(4H)-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6342335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8968783
• LogD (pH = 7.4): -0.55744976
• Log P: 2.6014905
• 摩尔折射率: 97.6011 cm^3
• 极化性: 38.166145 Å^3
• 极化表面积: 101.29 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: 3.56
• LOG S: -4.98
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4