4-(2,3-dihydro-1H-isoindole-2-carbonyl)-7-methyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

• ChemBase编号: 547981
• 分子式: C23H20N4O
• 平均质量: 368.4311
• 单一同位素质量: 368.16371128
• SMILES: N1(C(=O)c2c3c(nc(c4cn(nc4)C)c2)cc(cc3)C)Cc2c(C1)cccc2
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N1Cc2c(C1)cccc2)c1cnn(c1)C
• InChI: InChI=1S/C23H20N4O/c1-15-7-8-19-20(23(28)27-13-16-5-3-4-6-17(16)14-27)10-21(25-22(19)9-15)18-11-24-26(2)12-18/h3-12H,13-14H2,1-2H3
• InChIKey: ZUBVAPOAWCTMBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-isoindole-2-carbonyl)-7-methyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-(1,3-dihydroisoindole-2-carbonyl)-7-methyl-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-7-methyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• LogD (pH = 7.4): 3.878949
• Log P: 3.8789504
• 摩尔折射率: 120.7271 cm^3
• 极化性: 43.68196 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8788326

Provided by Chembridge

• Log P: 3.9
• LOG S: -5.22
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0