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

• ChemBase编号: 341824
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CC(=O)N(c2c(C)cccc2)CC1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1C)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C18H17N5O2/c1-13-5-2-3-6-15(13)22-10-9-21(12-16(22)24)18(25)14-11-20-23-8-4-7-19-17(14)23/h2-8,11H,9-10,12H2,1H3
• InChIKey: ZRMKYTBXHCYWIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.290124
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0692093
• LogD (pH = 7.4): 1.0692127
• Log P: 1.0692128
• 摩尔折射率: 103.1954 cm^3
• 极化性: 34.44678 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: -1.05
• LOG S: -2.06
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 2