N-propyl-3-({[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}sulfamoyl)benzamide

• ChemBase编号: 686590
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: S(=O)(=O)(NCc1n2c(nn1)cccc2)c1cc(C(=O)NCCC)ccc1
• Canonical SMILES: CCCNC(=O)c1cccc(c1)S(=O)(=O)NCc1nnc2n1cccc2
• InChI: InChI=1S/C17H19N5O3S/c1-2-9-18-17(23)13-6-5-7-14(11-13)26(24,25)19-12-16-21-20-15-8-3-4-10-22(15)16/h3-8,10-11,19H,2,9,12H2,1H3,(H,18,23)
• InChIKey: XGFJVXRRGUBCFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-propyl-3-({[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}sulfamoyl)benzamide
• IUPAC传统名: N-propyl-3-({[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}sulfamoyl)benzamide
• 别名: N-propyl-3-{[([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.860268
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.37996316
• LogD (pH = 7.4): 0.37875873
• Log P: 0.3800909
• 摩尔折射率: 100.3945 cm^3
• 极化性: 37.521553 Å^3
• 极化表面积: 105.46 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: 1.94
• LOG S: -3.58
• 极化表面积: 105.46 Å^2
• 可自由旋转的化学键: 6