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

• ChemBase编号: 723830
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nn2c(c1)nc(cc2C)C)C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cc2n(n1)c(C)cc(n2)C
• InChI: InChI=1S/C21H23N5O2/c1-13-5-7-17(8-6-13)25-11-16(4)24(12-20(25)27)21(28)18-10-19-22-14(2)9-15(3)26(19)23-18/h5-10,16H,11-12H2,1-4H3
• InChIKey: OZTHNOYZMRXONS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.2815
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2025654
• LogD (pH = 7.4): 2.2025695
• Log P: 2.2025697
• 摩尔折射率: 116.9834 cm^3
• 极化性: 39.8026 Å^3
• 极化表面积: 70.81 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: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.92
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 2