4-(cyclobutylsulfamoyl)-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]benzamide

• ChemBase编号: 617817
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(NC1CCC1)c1ccc(C(=O)NCCCc2cn(nc2)C)cc1
• Canonical SMILES: Cn1ncc(c1)CCCNC(=O)c1ccc(cc1)S(=O)(=O)NC1CCC1
• InChI: InChI=1S/C18H24N4O3S/c1-22-13-14(12-20-22)4-3-11-19-18(23)15-7-9-17(10-8-15)26(24,25)21-16-5-2-6-16/h7-10,12-13,16,21H,2-6,11H2,1H3,(H,19,23)
• InChIKey: JEOYMGIEGASEPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclobutylsulfamoyl)-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]benzamide
• IUPAC传统名: 4-(cyclobutylsulfamoyl)-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide
• 别名: 4-[(cyclobutylamino)sulfonyl]-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.888954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6728455
• LogD (pH = 7.4): 1.6717181
• Log P: 1.6729653
• 摩尔折射率: 111.7719 cm^3
• 极化性: 38.79293 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.29
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7