N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 595129
• 分子式: C15H19N7O2
• 平均质量: 329.35706
• 单一同位素质量: 329.16002288
• SMILES: c12n(nnn1)ccc(C(=O)N(Cc1nc(on1)CC(C)C)CC)c2
• Canonical SMILES: CCN(C(=O)c1ccn2c(c1)nnn2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C15H19N7O2/c1-4-21(9-12-16-14(24-18-12)7-10(2)3)15(23)11-5-6-22-13(8-11)17-19-20-22/h5-6,8,10H,4,7,9H2,1-3H3
• InChIKey: ZUNYKLVDSNDTJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]tetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1258256
• LogD (pH = 7.4): 2.1258256
• Log P: 2.1258256
• 摩尔折射率: 100.7278 cm^3
• 极化性: 31.99341 Å^3
• 极化表面积: 102.31 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: 7
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.06
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 6