3-(cyclopropylsulfamoyl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 414830
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(NC1CC1)c1cc(C(=O)N(CCc2cn(nc2)C)C)ccc1
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1cccc(c1)S(=O)(=O)NC1CC1)C
• InChI: InChI=1S/C17H22N4O3S/c1-20(9-8-13-11-18-21(2)12-13)17(22)14-4-3-5-16(10-14)25(23,24)19-15-6-7-15/h3-5,10-12,15,19H,6-9H2,1-2H3
• InChIKey: YVVAWJNOCHQJOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylsulfamoyl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: 3-(cyclopropylsulfamoyl)-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
• 别名: 3-[(cyclopropylamino)sulfonyl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.87167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0073856
• LogD (pH = 7.4): 1.0062064
• Log P: 1.007504
• 摩尔折射率: 107.4666 cm^3
• 极化性: 36.95844 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 0.1
• LOG S: -3.24
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6