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

• ChemBase编号: 793835
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(NC1CC1)c1ccc(C(=O)N(CCc2cn(nc2)C)C)cc1
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1ccc(cc1)S(=O)(=O)NC1CC1)C
• InChI: InChI=1S/C17H22N4O3S/c1-20(10-9-13-11-18-21(2)12-13)17(22)14-3-7-16(8-4-14)25(23,24)19-15-5-6-15/h3-4,7-8,11-12,15,19H,5-6,9-10H2,1-2H3
• InChIKey: ILCSHRUKAPOTAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.882934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.007386
• LogD (pH = 7.4): 1.0062395
• Log P: 1.007504
• 摩尔折射率: 107.4666 cm^3
• 极化性: 36.95894 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: 0.15
• LOG S: -3.28
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6