6-{2-[2-(3-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 748323
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n12c(=O)c(C(=O)N3C(CCc4cc(O)ccc4)CCCC3)c[nH]c1cc(n2)C
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C21H24N4O3/c1-14-11-19-22-13-18(21(28)25(19)23-14)20(27)24-10-3-2-6-16(24)9-8-15-5-4-7-17(26)12-15/h4-5,7,11-13,16,22,26H,2-3,6,8-10H2,1H3
• InChIKey: HPSVDUOWFVKLSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[2-(3-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-{2-[2-(3-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 6-({2-[2-(3-hydroxyphenyl)ethyl]-1-piperidinyl}carbonyl)-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 9.44931
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5288115
• LogD (pH = 7.4): 2.5250282
• Log P: 2.52886
• 摩尔折射率: 106.87 cm^3
• 极化性: 40.067616 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.56
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 4