5-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl}-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 508342
• 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)CN1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C21H24N4O2/c1-14-10-19-22-16(12-20(27)25(19)23-14)13-24-8-6-21(7-9-24)17-5-3-2-4-15(17)11-18(21)26/h2-5,10,12,18,22,26H,6-9,11,13H2,1H3
• InChIKey: NHIPLRJJTWGPLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl}-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl}-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 5-[(2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl)methyl]-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.656269
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9004351
• LogD (pH = 7.4): 0.853064
• Log P: 1.4909667
• 摩尔折射率: 106.5232 cm^3
• 极化性: 39.498478 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.04
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 2