6-[(2,3-difluoro-4-methylphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 670599
• 分子式: C15H12F2N2O
• 平均质量: 274.2653864
• 单一同位素质量: 274.09176945
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1c(c(c(cc1)C)F)F
• Canonical SMILES: Cc1ccc(c(c1F)F)CN1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C15H12F2N2O/c1-9-4-5-10(14(17)13(9)16)7-19-8-12-11(15(19)20)3-2-6-18-12/h2-6H,7-8H2,1H3
• InChIKey: MPGQMWDLGXVEGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2,3-difluoro-4-methylphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-[(2,3-difluoro-4-methylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-(2,3-difluoro-4-methylbenzyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.968241
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.408978
• LogD (pH = 7.4): 2.409556
• Log P: 2.4095633
• 摩尔折射率: 70.8919 cm^3
• 极化性: 25.968164 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.17
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2