3-{[2-(1-methyl-1H-pyrazol-5-yl)ethyl]sulfamoyl}-N-(2-methylpropyl)benzamide

• ChemBase编号: 415058
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(C)C)ccc1)NCCc1n(ncc1)C
• Canonical SMILES: CC(CNC(=O)c1cccc(c1)S(=O)(=O)NCCc1ccnn1C)C
• InChI: InChI=1S/C17H24N4O3S/c1-13(2)12-18-17(22)14-5-4-6-16(11-14)25(23,24)20-10-8-15-7-9-19-21(15)3/h4-7,9,11,13,20H,8,10,12H2,1-3H3,(H,18,22)
• InChIKey: RAIUNSUAPCFVPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(1-methyl-1H-pyrazol-5-yl)ethyl]sulfamoyl}-N-(2-methylpropyl)benzamide
• IUPAC传统名: N-(2-methylpropyl)-3-{[2-(2-methylpyrazol-3-yl)ethyl]sulfamoyl}benzamide
• 别名: N-isobutyl-3-({[2-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.883089
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2537316
• LogD (pH = 7.4): 1.252602
• Log P: 1.2538662
• 摩尔折射率: 109.0908 cm^3
• 极化性: 37.67693 Å^3
• 极化表面积: 93.09 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: 1.57
• LOG S: -3.2
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7