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

• ChemBase编号: 499256
• 分子式: C18H16N4O
• 平均质量: 304.34584
• 单一同位素质量: 304.13241115
• SMILES: C1(=O)N(Cc2c1cccn2)CCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C1N(CCc2cnn(c2)c2ccccc2)Cc2c1cccn2
• InChI: InChI=1S/C18H16N4O/c23-18-16-7-4-9-19-17(16)13-21(18)10-8-14-11-20-22(12-14)15-5-2-1-3-6-15/h1-7,9,11-12H,8,10,13H2
• InChIKey: CUCZBAWBBYORJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.985044
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9845892
• LogD (pH = 7.4): 1.9852098
• Log P: 1.9852178
• 摩尔折射率: 88.5346 cm^3
• 极化性: 33.72633 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.74
• LOG S: -2.91
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4