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

• ChemBase编号: 385265
• 分子式: C19H18ClN5O2
• 平均质量: 383.83152
• 单一同位素质量: 383.11490252
• SMILES: c12c(C(=O)N3CC(=O)N(c4cc(Cl)ccc4)CC3)cnn1c(cc(n2)C)C
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)c1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C19H18ClN5O2/c1-12-8-13(2)25-18(22-12)16(10-21-25)19(27)23-6-7-24(17(26)11-23)15-5-3-4-14(20)9-15/h3-5,8-10H,6-7,11H2,1-2H3
• InChIKey: OSGLAHACYZVZPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.288522
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4907628
• LogD (pH = 7.4): 1.4907675
• Log P: 1.4907676
• 摩尔折射率: 112.7002 cm^3
• 极化性: 38.111233 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: 0.14
• LOG S: -3.43
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 2