N-methyl-4-[(2-methylpropyl)sulfamoyl]-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 558562
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S(=O)(=O)(NCC(C)C)c1ccc(C(=O)N(CCc2c[nH]nc2)C)cc1
• Canonical SMILES: CC(CNS(=O)(=O)c1ccc(cc1)C(=O)N(CCc1c[nH]nc1)C)C
• InChI: InChI=1S/C17H24N4O3S/c1-13(2)10-20-25(23,24)16-6-4-15(5-7-16)17(22)21(3)9-8-14-11-18-19-12-14/h4-7,11-13,20H,8-10H2,1-3H3,(H,18,19)
• InChIKey: GPVXMSQGWICLLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[(2-methylpropyl)sulfamoyl]-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: N-methyl-4-[(2-methylpropyl)sulfamoyl]-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• 别名: 4-[(isobutylamino)sulfonyl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.892376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.66241
• LogD (pH = 7.4): 1.6613287
• Log P: 1.6625665
• 摩尔折射率: 98.7836 cm^3
• 极化性: 37.755264 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -3.0
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 7