1-[(4-methylphenyl)methyl]-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-2-one

• ChemBase编号: 731896
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C20H21N5O2/c1-14-3-5-16(6-4-14)12-23-9-10-24(13-19(23)26)20(27)17-11-21-18-7-8-22-25(18)15(17)2/h3-8,11H,9-10,12-13H2,1-2H3
• InChIKey: KWFUCLJAAGMORS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-2-one
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-2-one
• 别名: 1-(4-methylbenzyl)-4-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.40414
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3352505
• LogD (pH = 7.4): 1.3352883
• Log P: 1.3352888
• 摩尔折射率: 113.1801 cm^3
• 极化性: 38.046135 Å^3
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.56
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 3