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

• ChemBase编号: 685600
• 分子式: C17H17N9O
• 平均质量: 363.37658
• 单一同位素质量: 363.15560621
• SMILES: c12n(c(cc(n1)C(=O)NCc1n(nnn1)c1ccccc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C17H17N9O/c1-11(2)14-8-13(21-17-19-10-20-26(14)17)16(27)18-9-15-22-23-24-25(15)12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3,(H,18,27)
• InChIKey: PTOAYEXWZAKLDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.630369
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5948391
• LogD (pH = 7.4): 1.5948395
• Log P: 1.5948397
• 摩尔折射率: 112.2278 cm^3
• 极化性: 36.613827 Å^3
• 极化表面积: 115.78 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: 1.03
• LOG S: -2.73
• 极化表面积: 115.78 Å^2
• 可自由旋转的化学键: 5