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

• ChemBase编号: 525408
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: c12n(c(cc(n1)C(=O)NCc1oc(nn1)c1ccccc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C18H17N7O2/c1-11(2)14-8-13(22-18-20-10-21-25(14)18)16(26)19-9-15-23-24-17(27-15)12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3,(H,19,26)
• InChIKey: CWLYKRYYPQSWCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.494418
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5636247
• LogD (pH = 7.4): 1.5636251
• Log P: 1.5636253
• 摩尔折射率: 121.3201 cm^3
• 极化性: 36.669724 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: 0.2
• LOG S: -3.33
• 极化表面积: 111.1 Å^2
• 可自由旋转的化学键: 5