4-{2-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 326028
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1c[nH]c2n(c1=O)nc(n2)C
• InChI: InChI=1S/C18H18N6O3/c1-11-3-5-13(6-4-11)23-8-7-22(10-15(23)25)16(26)14-9-19-18-20-12(2)21-24(18)17(14)27/h3-6,9H,7-8,10H2,1-2H3,(H,19,20,21)
• InChIKey: QQQXZXUXWQYRTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-{2-methyl-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}-1-(4-methylphenyl)piperazin-2-one
• 别名: 2-methyl-6-{[4-(4-methylphenyl)-3-oxo-1-piperazinyl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 9.966463
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3816646
• LogD (pH = 7.4): 1.3805456
• Log P: 1.3816817
• 摩尔折射率: 99.0853 cm^3
• 极化性: 36.088764 Å^3
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.24
• 极化表面积: 103.67 Å^2
• 可自由旋转的化学键: 2