4-(3-ethylmorpholine-4-carbonyl)-7-methyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

• ChemBase编号: 589726
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)C)c1)cc(cc2)C)N1C(COCC1)CC
• Canonical SMILES: CCC1COCCN1C(=O)c1cc(nc2c1ccc(c2)C)c1cnn(c1)C
• InChI: InChI=1S/C21H24N4O2/c1-4-16-13-27-8-7-25(16)21(26)18-10-19(15-11-22-24(3)12-15)23-20-9-14(2)5-6-17(18)20/h5-6,9-12,16H,4,7-8,13H2,1-3H3
• InChIKey: JNIAOWVXCSTYHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethylmorpholine-4-carbonyl)-7-methyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-(3-ethylmorpholine-4-carbonyl)-7-methyl-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 4-[(3-ethylmorpholin-4-yl)carbonyl]-7-methyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1237285
• LogD (pH = 7.4): 3.1238456
• Log P: 3.123847
• 摩尔折射率: 115.5772 cm^3
• 极化性: 42.10122 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.42
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3