3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[4-(propylsulfamoyl)phenyl]urea

• ChemBase编号: 753133
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NCc2n[nH]c3c2CCC3)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)NC(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H23N5O3S/c1-2-10-19-26(24,25)13-8-6-12(7-9-13)20-17(23)18-11-16-14-4-3-5-15(14)21-22-16/h6-9,19H,2-5,10-11H2,1H3,(H,21,22)(H2,18,20,23)
• InChIKey: SBIVAYINPFAKBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[4-(propylsulfamoyl)phenyl]urea
• IUPAC传统名: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[4-(propylsulfamoyl)phenyl]urea
• 别名: N-propyl-4-({[(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]carbonyl}amino)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.196189
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.6919119
• LogD (pH = 7.4): 1.6914159
• Log P: 1.6920321
• 摩尔折射率: 101.5121 cm^3
• 极化性: 38.23449 Å^3
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 2.62
• LOG S: -4.19
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 6