3-[3-(2-cyclohexylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 489916
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1Cc2c([nH]nc2CCC2CCCCC2)CC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCc2c(C1)c(CCC1CCCCC1)n[nH]2
• InChI: InChI=1S/C22H30N4O2/c1-14-12-15(2)23-21(27)20(14)22(28)26-11-10-19-17(13-26)18(24-25-19)9-8-16-6-4-3-5-7-16/h12,16H,3-11,13H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: OILCBTWHEPWCTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-cyclohexylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(2-cyclohexylethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[3-(2-cyclohexylethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.0337
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3272512
• LogD (pH = 7.4): 2.3277395
• Log P: 2.3278363
• 摩尔折射率: 112.4036 cm^3
• 极化性: 41.790985 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.7
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 4