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

• ChemBase编号: 569884
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: c1(nn(c2c1cc(cc2)C)C)CN1C(=O)c2c(C1)nccc2
• Canonical SMILES: Cc1ccc2c(c1)c(CN1Cc3c(C1=O)cccn3)nn2C
• InChI: InChI=1S/C17H16N4O/c1-11-5-6-16-13(8-11)15(19-20(16)2)10-21-9-14-12(17(21)22)4-3-7-18-14/h3-8H,9-10H2,1-2H3
• InChIKey: KKYCMEGWYVBIAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.962587
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6517783
• LogD (pH = 7.4): 1.6523618
• Log P: 1.6523694
• 摩尔折射率: 95.168 cm^3
• 极化性: 32.643173 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.59
• LOG S: -2.69
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2