1-[4-(4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-1-yl)phenyl]ethan-1-one

• ChemBase编号: 703891
• 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)N1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: CC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C20H21N5O2/c1-14-18(13-21-19-7-8-22-25(14)19)20(27)24-11-9-23(10-12-24)17-5-3-16(4-6-17)15(2)26/h3-8,13H,9-12H2,1-2H3
• InChIKey: FOYXMDXPHDZVHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-1-yl)phenyl]ethanone
• 别名: 1-(4-{4-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]piperazin-1-yl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.563396
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4462742
• LogD (pH = 7.4): 1.446412
• Log P: 1.4464136
• 摩尔折射率: 114.7465 cm^3
• 极化性: 38.10672 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: 0.65
• LOG S: -2.4
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 3