3-(cyclopentylsulfamoyl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]benzamide

• ChemBase编号: 583012
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(NC1CCCC1)c1cc(C(=O)NC(Cn2ncnc2)C)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)S(=O)(=O)NC1CCCC1)Cn1cncn1
• InChI: InChI=1S/C17H23N5O3S/c1-13(10-22-12-18-11-19-22)20-17(23)14-5-4-8-16(9-14)26(24,25)21-15-6-2-3-7-15/h4-5,8-9,11-13,15,21H,2-3,6-7,10H2,1H3,(H,20,23)
• InChIKey: GWVQUUPXHZXAPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopentylsulfamoyl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]benzamide
• IUPAC传统名: 3-(cyclopentylsulfamoyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
• 别名: 3-[(cyclopentylamino)sulfonyl]-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.873601
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1913527
• LogD (pH = 7.4): 1.1903136
• Log P: 1.1916072
• 摩尔折射率: 110.0862 cm^3
• 极化性: 38.021084 Å^3
• 极化表面积: 105.98 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: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.88
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 6