N-cyclobutyl-3-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}sulfamoyl)benzamide

• ChemBase编号: 535154
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(NCc1n[nH]c2c1CCC2)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1n[nH]c2c1CCC2)NC1CCC1
• InChI: InChI=1S/C18H22N4O3S/c23-18(20-13-5-2-6-13)12-4-1-7-14(10-12)26(24,25)19-11-17-15-8-3-9-16(15)21-22-17/h1,4,7,10,13,19H,2-3,5-6,8-9,11H2,(H,20,23)(H,21,22)
• InChIKey: ZFMYWLKCPBPEQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}sulfamoyl)benzamide
• IUPAC传统名: N-cyclobutyl-3-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}sulfamoyl)benzamide
• 别名: N-cyclobutyl-3-{[(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.864277
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6691847
• LogD (pH = 7.4): 1.6679904
• Log P: 1.6693105
• 摩尔折射率: 99.5904 cm^3
• 极化性: 37.999184 Å^3
• 极化表面积: 103.95 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: 4
• 质子供体: 3
• Log P: 1.94
• LOG S: -3.59
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5