N-cyclopentyl-3-{[3-(1H-1,2,4-triazol-1-yl)propyl]sulfamoyl}benzamide

• ChemBase编号: 731748
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCCC2)ccc1)NCCCn1ncnc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCCn1cncn1)NC1CCCC1
• InChI: InChI=1S/C17H23N5O3S/c23-17(21-15-6-1-2-7-15)14-5-3-8-16(11-14)26(24,25)20-9-4-10-22-13-18-12-19-22/h3,5,8,11-13,15,20H,1-2,4,6-7,9-10H2,(H,21,23)
• InChIKey: ZGMWVMZLDGVKLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-{[3-(1H-1,2,4-triazol-1-yl)propyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopentyl-3-{[3-(1,2,4-triazol-1-yl)propyl]sulfamoyl}benzamide
• 别名: N-cyclopentyl-3-({[3-(1H-1,2,4-triazol-1-yl)propyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.883799
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.83473086
• LogD (pH = 7.4): 0.83372813
• Log P: 0.83499193
• 摩尔折射率: 110.5328 cm^3
• 极化性: 38.02118 Å^3
• 极化表面积: 105.98 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: 5
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.77
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 7