4-(cyclobutylsulfamoyl)-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}benzamide

• ChemBase编号: 514166
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: S(=O)(=O)(NC1CCC1)c1ccc(C(=O)Nc2c3n(cnn3)ccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC1CCC1)Nc1cccn2c1nnc2
• InChI: InChI=1S/C17H17N5O3S/c23-17(19-15-5-2-10-22-11-18-20-16(15)22)12-6-8-14(9-7-12)26(24,25)21-13-3-1-4-13/h2,5-11,13,21H,1,3-4H2,(H,19,23)
• InChIKey: POBUMSZZAWPWSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclobutylsulfamoyl)-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}benzamide
• IUPAC传统名: 4-(cyclobutylsulfamoyl)-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}benzamide
• 别名: 4-[(cyclobutylamino)sulfonyl]-N-[1,2,4]triazolo[4,3-a]pyridin-8-ylbenzamide

理论计算性质

JChem

• Acid pKa: 9.766892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6306023
• LogD (pH = 7.4): 0.6291661
• Log P: 0.6308226
• 摩尔折射率: 100.5529 cm^3
• 极化性: 36.986504 Å^3
• 极化表面积: 105.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.95
• 极化表面积: 105.46 Å^2
• 可自由旋转的化学键: 4