4-methyl-6-[3-(2-methylphenyl)piperidine-1-carbonyl]-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one

• ChemBase编号: 617504
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12c(c(=O)[nH][nH]2)c(cc(n1)C(=O)N1CC(c2c(C)cccc2)CCC1)C
• Canonical SMILES: O=C(c1cc(C)c2c(n1)[nH][nH]c2=O)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C20H22N4O2/c1-12-6-3-4-8-15(12)14-7-5-9-24(11-14)20(26)16-10-13(2)17-18(21-16)22-23-19(17)25/h3-4,6,8,10,14H,5,7,9,11H2,1-2H3,(H2,21,22,23,25)
• InChIKey: AUFXCTUQPHJYPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[3-(2-methylphenyl)piperidine-1-carbonyl]-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one
• IUPAC传统名: 4-methyl-6-[3-(2-methylphenyl)piperidine-1-carbonyl]-1H,2H-pyrazolo[3,4-b]pyridin-3-one
• 别名: 4-methyl-6-{[3-(2-methylphenyl)-1-piperidinyl]carbonyl}-1,2-dihydro-3H-pyrazolo[3,4-b]pyridin-3-one

理论计算性质

JChem

• Acid pKa: 9.109094
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0393295
• LogD (pH = 7.4): 4.0320067
• Log P: 4.039457
• 摩尔折射率: 102.2064 cm^3
• 极化性: 37.120815 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.81
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 2