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

• ChemBase编号: 713368
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S(=O)(=O)(NCc1n(nc(c1)C)C)c1cc(C(=O)NCC(C)C)ccc1
• Canonical SMILES: CC(CNC(=O)c1cccc(c1)S(=O)(=O)NCc1cc(nn1C)C)C
• InChI: InChI=1S/C17H24N4O3S/c1-12(2)10-18-17(22)14-6-5-7-16(9-14)25(23,24)19-11-15-8-13(3)20-21(15)4/h5-9,12,19H,10-11H2,1-4H3,(H,18,22)
• InChIKey: LZWITKKTHWFCID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.23
• 极化表面积: 93.09 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.865491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3244174
• LogD (pH = 7.4): 1.3239511
• Log P: 1.3252766
• 摩尔折射率: 108.8169 cm^3
• 极化性: 37.597496 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6