1-[(4-methylphenyl)methyl]-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-2-one

• ChemBase编号: 743543
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(=O)N(Cc2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)c1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C21H25N5O/c1-14-5-7-18(8-6-14)12-25-10-9-24(13-20(25)27)19-11-15(2)22-21-16(3)17(4)23-26(19)21/h5-8,11H,9-10,12-13H2,1-4H3
• InChIKey: SGCINUOSEBPJBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-2-one
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-2-one
• 别名: 1-(4-methylbenzyl)-4-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.47122
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8109138
• LogD (pH = 7.4): 2.8112276
• Log P: 2.8112316
• 摩尔折射率: 117.0647 cm^3
• 极化性: 39.84966 Å^3
• 极化表面积: 53.74 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: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.11
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3