2-[2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl]-2,3-dihydro-1H-isoindole

• ChemBase编号: 479115
• 分子式: C22H17ClN4O
• 平均质量: 388.84958
• 单一同位素质量: 388.10908886
• SMILES: c1(n(c2c(n1)cc(C(=O)N1Cc3c(C1)cccc3)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H17ClN4O/c1-26-20(17-8-4-5-9-18(17)23)25-19-10-16(11-24-21(19)26)22(28)27-12-14-6-2-3-7-15(14)13-27/h2-11H,12-13H2,1H3
• InChIKey: DXGGNYQBAVZGSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl]-2,3-dihydro-1H-isoindole
• IUPAC传统名: 2-[2-(2-chlorophenyl)-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-1,3-dihydroisoindole
• 别名: 2-(2-chlorophenyl)-6-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-3-methyl-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.03542
• LogD (pH = 7.4): 4.0354767
• Log P: 4.0354776
• 摩尔折射率: 119.6063 cm^3
• 极化性: 42.374115 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: 2.99
• LOG S: -5.07
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2