4-[(4-methyl-1H-pyrazol-1-yl)methyl]-N-(4-sulfamoylphenyl)piperidine-1-carboxamide

• ChemBase编号: 626444
• 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)N2CCC(Cn3ncc(c3)C)CC2)cc1)N
• Canonical SMILES: O=C(N1CCC(CC1)Cn1ncc(c1)C)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H23N5O3S/c1-13-10-19-22(11-13)12-14-6-8-21(9-7-14)17(23)20-15-2-4-16(5-3-15)26(18,24)25/h2-5,10-11,14H,6-9,12H2,1H3,(H,20,23)(H2,18,24,25)
• InChIKey: FVEHWJBKOLGPHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.246827
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1424279
• LogD (pH = 7.4): 1.1420094
• Log P: 1.1425582
• 摩尔折射率: 111.8326 cm^3
• 极化性: 38.23722 Å^3
• 极化表面积: 110.32 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: 0.89
• LOG S: -2.71
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 4