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

• ChemBase编号: 660893
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(NC1CCC1)c1cc(C(=O)NC(c2c(n(nc2)C)C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CCC1)NC(c1cnn(c1C)C)C
• InChI: InChI=1S/C18H24N4O3S/c1-12(17-11-19-22(3)13(17)2)20-18(23)14-6-4-9-16(10-14)26(24,25)21-15-7-5-8-15/h4,6,9-12,15,21H,5,7-8H2,1-3H3,(H,20,23)
• InChIKey: JUHHKBSSWGBVSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclobutylsulfamoyl)-N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: 3-(cyclobutylsulfamoyl)-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]benzamide
• 别名: 3-[(cyclobutylamino)sulfonyl]-N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.873321
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5556269
• LogD (pH = 7.4): 1.5545775
• Log P: 1.5558717
• 摩尔折射率: 111.9844 cm^3
• 极化性: 38.713783 Å^3
• 极化表面积: 93.09 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: 2
• Log P: 1.79
• LOG S: -3.47
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5