4-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 352765
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C20H21N5O3/c1-14-2-4-16(5-3-14)24-8-7-23(13-18(24)27)20(28)17-11-22-25-12-15(6-9-26)10-21-19(17)25/h2-5,10-12,26H,6-9,13H2,1H3
• InChIKey: QVFSUEGVXZHFRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-{[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.2790575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5905209
• LogD (pH = 7.4): 0.5905241
• Log P: 0.5905242
• 摩尔折射率: 114.7663 cm^3
• 极化性: 38.68666 Å^3
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.91
• LOG S: -1.65
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 4