3-(cyclobutylsulfamoyl)-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]benzamide

• ChemBase编号: 331421
• 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(c2n(ncc2)C)CC)ccc1
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1cccc(c1)S(=O)(=O)NC1CCC1
• InChI: InChI=1S/C18H24N4O3S/c1-3-16(17-10-11-19-22(17)2)20-18(23)13-6-4-9-15(12-13)26(24,25)21-14-7-5-8-14/h4,6,9-12,14,16,21H,3,5,7-8H2,1-2H3,(H,20,23)
• InChIKey: YWRMJUOVVMKCKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclobutylsulfamoyl)-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]benzamide
• IUPAC传统名: 3-(cyclobutylsulfamoyl)-N-[1-(2-methylpyrazol-3-yl)propyl]benzamide
• 别名: 3-[(cyclobutylamino)sulfonyl]-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.873226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7987152
• LogD (pH = 7.4): 1.7975409
• Log P: 1.798834
• 摩尔折射率: 111.2362 cm^3
• 极化性: 38.79082 Å^3
• 极化表面积: 93.09 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: 2
• Log P: 1.86
• LOG S: -3.53
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6