6-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 359132
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: N1(C(=O)c2c(C1)nccc2)C(Cn1nc(cc1C)C)C
• Canonical SMILES: CC(N1Cc2c(C1=O)cccn2)Cn1nc(cc1C)C
• InChI: InChI=1S/C15H18N4O/c1-10-7-11(2)19(17-10)8-12(3)18-9-14-13(15(18)20)5-4-6-16-14/h4-7,12H,8-9H2,1-3H3
• InChIKey: VPGNSLYNXVKGCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.968523
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8598056
• LogD (pH = 7.4): 0.86330754
• Log P: 0.8633525
• 摩尔折射率: 87.9577 cm^3
• 极化性: 28.828644 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.81
• LOG S: -1.87
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3