N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 692718
• 分子式: C14H17N7O2
• 平均质量: 315.33048
• 单一同位素质量: 315.14437282
• SMILES: c1(nc2n(n1)cccn2)C(=O)NC(c1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1nn2c(n1)nccc2)C)C
• InChI: InChI=1S/C14H17N7O2/c1-8(2)7-10-17-13(23-20-10)9(3)16-12(22)11-18-14-15-5-4-6-21(14)19-11/h4-6,8-9H,7H2,1-3H3,(H,16,22)
• InChIKey: JEOFAFRVZJFRBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.506506
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2329242
• LogD (pH = 7.4): 2.2329211
• Log P: 2.2329242
• 摩尔折射率: 94.6914 cm^3
• 极化性: 30.165455 Å^3
• 极化表面积: 111.1 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: 7
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.89
• 极化表面积: 111.1 Å^2
• 可自由旋转的化学键: 5