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

• ChemBase编号: 399960
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1Cc1cc(=O)n2c([nH]1)cc(n2)C
• InChI: InChI=1S/C21H26N4O2/c1-15-12-20-22-17(13-21(27)25(20)23-15)14-24-11-3-2-4-18(24)8-5-16-6-9-19(26)10-7-16/h6-7,9-10,12-13,18,22,26H,2-5,8,11,14H2,1H3
• InChIKey: VEBGRLYKHXSGRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.150554
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.22391292
• LogD (pH = 7.4): 1.9582752
• Log P: 2.9964101
• 摩尔折射率: 108.2697 cm^3
• 极化性: 40.292435 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 2.93
• LOG S: -2.79
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 5