3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6-methyl-1-[(2-methylphenyl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 391172
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: n1(c(=O)c(cc2c1ccc(c2)C)CNCc1c(n(nc1)C)C)Cc1c(C)cccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)n2Cc1ccccc1C)CNCc1cnn(c1C)C
• InChI: InChI=1S/C25H28N4O/c1-17-9-10-24-21(11-17)12-22(13-26-14-23-15-27-28(4)19(23)3)25(30)29(24)16-20-8-6-5-7-18(20)2/h5-12,15,26H,13-14,16H2,1-4H3
• InChIKey: MJINAAVVAZJORJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6-methyl-1-[(2-methylphenyl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[(1,5-dimethylpyrazol-4-yl)methyl]amino}methyl)-6-methyl-1-[(2-methylphenyl)methyl]quinolin-2-one
• 别名: 3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6-methyl-1-(2-methylbenzyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6519653
• LogD (pH = 7.4): 3.3780174
• Log P: 4.0048966
• 摩尔折射率: 134.3197 cm^3
• 极化性: 46.265938 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -5.29
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 6