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

• ChemBase编号: 508467
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(C(=O)N3CC(=O)N(c4cc(cc(c4)C)C)CC3)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)c1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C21H23N5O2/c1-13-7-14(2)9-17(8-13)25-6-5-24(12-19(25)27)21(28)18-11-22-26-16(4)10-15(3)23-20(18)26/h7-11H,5-6,12H2,1-4H3
• InChIKey: CRBXWNNSCSEXQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291179
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.913561
• LogD (pH = 7.4): 1.9135655
• Log P: 1.9135656
• 摩尔折射率: 117.9778 cm^3
• 极化性: 39.727287 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: 0.33
• LOG S: -3.54
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 2