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

• ChemBase编号: 449951
• 分子式: C17H14N4O
• 平均质量: 290.31926
• 单一同位素质量: 290.11676109
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1cc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C1N(Cc2c1cccn2)Cc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C17H14N4O/c22-17-14-7-4-8-18-16(14)11-21(17)10-13-9-15(20-19-13)12-5-2-1-3-6-12/h1-9H,10-11H2,(H,19,20)
• InChIKey: NZSLTOYJELMROI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.731353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8672848
• LogD (pH = 7.4): 1.8679898
• Log P: 1.867999
• 摩尔折射率: 83.747 cm^3
• 极化性: 32.567974 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.79
• LOG S: -2.84
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3