N,2-dimethyl-7-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 678894
• 分子式: C17H15N7O3
• 平均质量: 365.3461
• 单一同位素质量: 365.12363738
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1c[nH]c2n(c1=O)nc(n2)C)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C17H15N7O3/c1-10-19-17-18-8-12(16(26)24(17)22-10)15(25)23(2)9-13-20-21-14(27-13)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,18,19,22)
• InChIKey: XMXVJMJRQCEBQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-7-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N,2-dimethyl-7-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N,2-dimethyl-7-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.96885
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.062389
• LogD (pH = 7.4): 1.0612844
• Log P: 1.0624143
• 摩尔折射率: 108.5021 cm^3
• 极化性: 35.566906 Å^3
• 极化表面积: 119.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.46
• 极化表面积: 122.28 Å^2
• 可自由旋转的化学键: 4