N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 489812
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: c12n(c(cc(n1)C(=O)NCc1nc(on1)Cc1ccccc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H19N7O2/c1-12(2)15-9-14(23-19-21-11-22-26(15)19)18(27)20-10-16-24-17(28-25-16)8-13-6-4-3-5-7-13/h3-7,9,11-12H,8,10H2,1-2H3,(H,20,27)
• InChIKey: RSAFSDRNXQJPLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.505713
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.768571
• LogD (pH = 7.4): 2.7685711
• Log P: 2.7685716
• 摩尔折射率: 115.2553 cm^3
• 极化性: 37.761784 Å^3
• 极化表面积: 111.1 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: 1
• Log P: 1.18
• LOG S: -2.96
• 极化表面积: 111.1 Å^2
• 可自由旋转的化学键: 6