4-(cyclopropylsulfamoyl)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylbenzamide

• ChemBase编号: 822383
• 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(Cc2c(n(nc2)C)C)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)S(=O)(=O)NC1CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C17H22N4O3S/c1-12-14(10-18-21(12)3)11-20(2)17(22)13-4-8-16(9-5-13)25(23,24)19-15-6-7-15/h4-5,8-10,15,19H,6-7,11H2,1-3H3
• InChIKey: UFEHWKRWIZLKEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylsulfamoyl)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylbenzamide
• IUPAC传统名: 4-(cyclopropylsulfamoyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylbenzamide
• 别名: 4-[(cyclopropylamino)sulfonyl]-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylbenzamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.19
• LOG S: -3.31
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): 0.91814935
• LogD (pH = 7.4): 0.9171336
• Log P: 0.9184041
• 摩尔折射率: 107.8613 cm^3
• 极化性: 36.881092 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
• Acid pKa: 9.881462
• 质子受体: 4
• 质子供体: 1