N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 464496
• 分子式: C15H19N7O
• 平均质量: 313.35766
• 单一同位素质量: 313.16510826
• SMILES: c12c(C(=O)NC(c3ncnn3CC)CC)cnn1cc(cn2)C
• Canonical SMILES: CCC(c1ncnn1CC)NC(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C15H19N7O/c1-4-12(14-17-9-19-21(14)5-2)20-15(23)11-7-18-22-8-10(3)6-16-13(11)22/h6-9,12H,4-5H2,1-3H3,(H,20,23)
• InChIKey: QZTRBWRKGQFMJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.76709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.227743
• LogD (pH = 7.4): 1.2277827
• Log P: 1.227785
• 摩尔折射率: 108.5735 cm^3
• 极化性: 31.688362 Å^3
• 极化表面积: 90.0 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.86
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 5