4-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)sulfamoyl}-N-methyl-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 608040
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(N(Cc1c(nn(c1)C)C)C)c1ccc(C(=O)N(CC=C)C)cc1
• Canonical SMILES: C=CCN(C(=O)c1ccc(cc1)S(=O)(=O)N(Cc1cn(nc1C)C)C)C
• InChI: InChI=1S/C18H24N4O3S/c1-6-11-20(3)18(23)15-7-9-17(10-8-15)26(24,25)22(5)13-16-12-21(4)19-14(16)2/h6-10,12H,1,11,13H2,2-5H3
• InChIKey: HHMIFXKDGOIZPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)sulfamoyl}-N-methyl-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: 4-{[(1,3-dimethylpyrazol-4-yl)methyl](methyl)sulfamoyl}-N-methyl-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-4-{[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]sulfonyl}-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3388772
• LogD (pH = 7.4): 1.3395655
• Log P: 1.3395743
• 摩尔折射率: 114.1513 cm^3
• 极化性: 39.18583 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.92
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6