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

• ChemBase编号: 644958
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CC(CCc2ccccc2)CCC1
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C21H26N4O/c1-16-12-20-22-19(13-21(26)25(20)23-16)15-24-11-5-8-18(14-24)10-9-17-6-3-2-4-7-17/h2-4,6-7,12-13,18,22H,5,8-11,14-15H2,1H3
• InChIKey: WBZKIUAIGYXMGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.656835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6015499
• LogD (pH = 7.4): 2.3718598
• Log P: 3.3391263
• 摩尔折射率: 106.4186 cm^3
• 极化性: 39.693607 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.62
• LOG S: -3.84
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5