N-cyclopentyl-3-{[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 620066
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(NC(c1ncnn1C)C)c1cc(C(=O)NC2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC(c1ncnn1C)C)NC1CCCC1
• InChI: InChI=1S/C17H23N5O3S/c1-12(16-18-11-19-22(16)2)21-26(24,25)15-9-5-6-13(10-15)17(23)20-14-7-3-4-8-14/h5-6,9-12,14,21H,3-4,7-8H2,1-2H3,(H,20,23)
• InChIKey: IYYJFTHJWZUENO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-{[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopentyl-3-{[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]sulfamoyl}benzamide
• 别名: N-cyclopentyl-3-({[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.850542
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3396579
• LogD (pH = 7.4): 1.3383538
• Log P: 1.3397151
• 摩尔折射率: 110.0119 cm^3
• 极化性: 37.942127 Å^3
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.95
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 5