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

• ChemBase编号: 513668
• 分子式: C18H16ClN5O2
• 平均质量: 369.80494
• 单一同位素质量: 369.09925246
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CC(=O)N(CC1C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C18H16ClN5O2/c1-12-10-23(14-5-2-4-13(19)8-14)16(25)11-22(12)18(26)15-9-21-24-7-3-6-20-17(15)24/h2-9,12H,10-11H2,1H3
• InChIKey: ALHJPTDHTPIWRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.276869
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5764077
• LogD (pH = 7.4): 1.576411
• Log P: 1.5764111
• 摩尔折射率: 107.3778 cm^3
• 极化性: 36.429985 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: -0.29
• LOG S: -2.96
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 2