N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 314596
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: n12c(=O)c(C(=O)NC(c3c(n(nc3)c3c(C)cccc3)C)C)c[nH]c1ncn2
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1C)NC(=O)c1c[nH]c2n(c1=O)ncn2
• InChI: InChI=1S/C19H19N7O2/c1-11-6-4-5-7-16(11)25-13(3)14(9-22-25)12(2)24-17(27)15-8-20-19-21-10-23-26(19)18(15)28/h4-10,12H,1-3H3,(H,24,27)(H,20,21,23)
• InChIKey: SPCXZUQLMWQCRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.95155
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9577209
• LogD (pH = 7.4): 1.9566735
• Log P: 1.9578317
• 摩尔折射率: 106.5982 cm^3
• 极化性: 38.9507 Å^3
• 极化表面积: 106.73 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: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -3.05
• 极化表面积: 109.97 Å^2
• 可自由旋转的化学键: 4