3-(benzenesulfonyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)propanamide

• ChemBase编号: 533884
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: S(=O)(=O)(CCC(=O)N(Cc1cn(nc1)C)CC(C)C)c1ccccc1
• Canonical SMILES: CC(CN(C(=O)CCS(=O)(=O)c1ccccc1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C18H25N3O3S/c1-15(2)12-21(14-16-11-19-20(3)13-16)18(22)9-10-25(23,24)17-7-5-4-6-8-17/h4-8,11,13,15H,9-10,12,14H2,1-3H3
• InChIKey: JBJSXGOGMIPQMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzenesulfonyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)propanamide
• IUPAC传统名: 3-(benzenesulfonyl)-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide
• 别名: N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(phenylsulfonyl)propanamide

理论计算性质

JChem

• Acid pKa: 18.44478
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.717705
• LogD (pH = 7.4): 1.7177845
• Log P: 1.7177855
• 摩尔折射率: 109.6384 cm^3
• 极化性: 38.577812 Å^3
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.29
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 8