4-(cyclopentylsulfamoyl)-N-[2-(1H-imidazol-4-yl)ethyl]benzamide

• ChemBase编号: 415675
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(NC1CCCC1)c1ccc(C(=O)NCCc2nc[nH]c2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC1CCCC1)NCCc1nc[nH]c1
• InChI: InChI=1S/C17H22N4O3S/c22-17(19-10-9-15-11-18-12-20-15)13-5-7-16(8-6-13)25(23,24)21-14-3-1-2-4-14/h5-8,11-12,14,21H,1-4,9-10H2,(H,18,20)(H,19,22)
• InChIKey: YZLYCPDSKSBUAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.888778
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.36734432
• LogD (pH = 7.4): 1.103186
• Log P: 1.1564586
• 摩尔折射率: 95.2455 cm^3
• 极化性: 37.04371 Å^3
• 极化表面积: 103.95 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: 3
• Log P: 1.2
• LOG S: -2.87
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 6