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

• ChemBase编号: 551375
• 分子式: C15H12Cl2N2O
• 平均质量: 307.17458
• 单一同位素质量: 306.03266837
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1c(cc(cc1C)Cl)Cl
• Canonical SMILES: Clc1cc(C)c(c(c1)Cl)CN1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C15H12Cl2N2O/c1-9-5-10(16)6-13(17)12(9)7-19-8-14-11(15(19)20)3-2-4-18-14/h2-6H,7-8H2,1H3
• InChIKey: JQXHIIGMJCEDPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.968397
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3316634
• LogD (pH = 7.4): 3.3322413
• Log P: 3.332249
• 摩尔折射率: 80.0687 cm^3
• 极化性: 30.342136 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: 3.46
• LOG S: -4.4
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2