2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]acetamide

• ChemBase编号: 705800
• 分子式: C17H17N9O
• 平均质量: 363.37658
• 单一同位素质量: 363.15560621
• SMILES: c12n(nc(n1)CC(=O)NCc1n(nnn1)c1ccccc1)c(cc(n2)C)C
• Canonical SMILES: O=C(Cc1nn2c(n1)nc(cc2C)C)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C17H17N9O/c1-11-8-12(2)25-17(19-11)20-14(22-25)9-16(27)18-10-15-21-23-24-26(15)13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H,18,27)
• InChIKey: OEKGCMMBKVQVKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]acetamide
• 别名: 2-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.697151
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4227759
• LogD (pH = 7.4): 1.4227743
• Log P: 1.4227763
• 摩尔折射率: 111.908 cm^3
• 极化性: 36.73892 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: 0.99
• LOG S: -2.69
• 极化表面积: 115.78 Å^2
• 可自由旋转的化学键: 5