2-methyl-5-{[3-(2-phenylacetyl)piperidin-1-yl]methyl}-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 534186
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cc(=O)n2c([nH]1)cc(n2)C)Cc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-15-10-20-22-18(12-21(27)25(20)23-15)14-24-9-5-8-17(13-24)19(26)11-16-6-3-2-4-7-16/h2-4,6-7,10,12,17,22H,5,8-9,11,13-14H2,1H3
• InChIKey: AFASEDKSVOUJGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[3-(2-phenylacetyl)piperidin-1-yl]methyl}-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-methyl-5-{[3-(2-phenylacetyl)piperidin-1-yl]methyl}-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-5-{[3-(phenylacetyl)-1-piperidinyl]methyl}pyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.656043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72056866
• LogD (pH = 7.4): 2.2511473
• Log P: 2.4938295
• 摩尔折射率: 107.0089 cm^3
• 极化性: 39.83707 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.56
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5