N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-4-sulfamoylbenzamide

• ChemBase编号: 851586
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(Cc2n[nH]c3c2CCC3)C)cc1)N
• Canonical SMILES: CN(C(=O)c1ccc(cc1)S(=O)(=O)N)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C15H18N4O3S/c1-19(9-14-12-3-2-4-13(12)17-18-14)15(20)10-5-7-11(8-6-10)23(16,21)22/h5-8H,2-4,9H2,1H3,(H,17,18)(H2,16,21,22)
• InChIKey: UORICXHIWBEUHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.943133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7590518
• LogD (pH = 7.4): 0.75807583
• Log P: 0.7591772
• 摩尔折射率: 87.7782 cm^3
• 极化性: 33.220753 Å^3
• 极化表面积: 109.15 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: 4
• 质子供体: 2
• Log P: -0.01
• LOG S: -2.94
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 4