4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]benzamide

• ChemBase编号: 497721
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCN(S(=O)(=O)C)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H22N4O3S/c1-12-11-13(2)20(18-12)15-7-5-14(6-8-15)16(21)17-9-10-19(3)24(4,22)23/h5-8,11H,9-10H2,1-4H3,(H,17,21)
• InChIKey: ASDWNWUDMHDOPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2-[methyl(methylsulfonyl)amino]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.394384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20357512
• LogD (pH = 7.4): 0.20487326
• Log P: 0.20488985
• 摩尔折射率: 94.0273 cm^3
• 极化性: 36.460857 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.12
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5