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

• ChemBase编号: 531836
• 分子式: C15H17N7O2
• 平均质量: 327.34118
• 单一同位素质量: 327.14437282
• SMILES: n1c(nn2c1nccc2)C(=O)NCCc1nc(on1)C1CCCC1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C15H17N7O2/c23-13(12-19-15-17-7-3-9-22(15)20-12)16-8-6-11-18-14(24-21-11)10-4-1-2-5-10/h3,7,9-10H,1-2,4-6,8H2,(H,16,23)
• InChIKey: HZPHAKUXMOCCMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.773029
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0777445
• LogD (pH = 7.4): 2.0777428
• Log P: 2.0777445
• 摩尔折射率: 97.7216 cm^3
• 极化性: 31.282715 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: 0.36
• LOG S: -1.9
• 极化表面积: 111.1 Å^2
• 可自由旋转的化学键: 5