4-(1H-pyrazol-3-yl)-N-(4-sulfamoylphenyl)piperidine-1-carboxamide

• ChemBase编号: 765780
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N2CCC(c3n[nH]cc3)CC2)cc1)N
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]cc1)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H19N5O3S/c16-24(22,23)13-3-1-12(2-4-13)18-15(21)20-9-6-11(7-10-20)14-5-8-17-19-14/h1-5,8,11H,6-7,9-10H2,(H,17,19)(H,18,21)(H2,16,22,23)
• InChIKey: FFQAPYLKVOICET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-3-yl)-N-(4-sulfamoylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-(1H-pyrazol-3-yl)-N-(4-sulfamoylphenyl)piperidine-1-carboxamide
• 别名: N-[4-(aminosulfonyl)phenyl]-4-(1H-pyrazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.246793
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6359517
• LogD (pH = 7.4): 0.63550144
• Log P: 0.63604987
• 摩尔折射率: 91.6241 cm^3
• 极化性: 34.725178 Å^3
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.36
• LOG S: -2.06
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 3