4-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 524941
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12c(C(=O)N3CC(=O)N(CC3)c3ccc(cc3)C)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C20H21N5O2/c1-13-4-6-16(7-5-13)24-9-8-23(12-18(24)26)20(27)17-11-21-25-15(3)10-14(2)22-19(17)25/h4-7,10-11H,8-9,12H2,1-3H3
• InChIKey: DIBPAMGODOGAKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.294858
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4001396
• LogD (pH = 7.4): 1.4001441
• Log P: 1.4001442
• 摩尔折射率: 112.9366 cm^3
• 极化性: 37.965477 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: -0.13
• LOG S: -3.05
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 2