N-[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)methyl]thiophene-2-sulfonamide

• ChemBase编号: 757439
• 分子式: C17H22N4O3S2
• 平均质量: 394.51158
• 单一同位素质量: 394.11333258
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(CNS(=O)(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C17H22N4O3S2/c22-17(16-13-5-1-6-14(13)19-20-16)21-8-2-4-12(11-21)10-18-26(23,24)15-7-3-9-25-15/h3,7,9,12,18H,1-2,4-6,8,10-11H2,(H,19,20)
• InChIKey: GDGBNWMUWRKOJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)methyl]thiophene-2-sulfonamide
• IUPAC传统名: N-[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)methyl]thiophene-2-sulfonamide
• 别名: N-{[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.798521
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8210391
• LogD (pH = 7.4): 1.8061993
• Log P: 1.8212365
• 摩尔折射率: 100.7184 cm^3
• 极化性: 38.601406 Å^3
• 极化表面积: 95.16 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: 0.53
• LOG S: -2.53
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4