3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-fluoro-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)propanamide

• ChemBase编号: 403196
• 分子式: C28H31FN4O2
• 平均质量: 474.5697432
• 单一同位素质量: 474.24310447
• SMILES: n1(nc(cc1C)C)CCC(=O)N(Cc1c(nc2c(c1)ccc(c2)F)c1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)CCn1nc(cc1C)C)Cc1cc2ccc(cc2nc1c1ccc(cc1)C)F
• InChI: InChI=1S/C28H31FN4O2/c1-19-5-7-22(8-6-19)28-24(16-23-9-10-25(29)17-26(23)30-28)18-32(13-14-35-4)27(34)11-12-33-21(3)15-20(2)31-33/h5-10,15-17H,11-14,18H2,1-4H3
• InChIKey: DVQVREDSXOAEMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-fluoro-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-{[7-fluoro-2-(4-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-fluoro-2-(4-methylphenyl)-3-quinolinyl]methyl}-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.60715
• LogD (pH = 7.4): 4.6117353
• Log P: 4.611794
• 摩尔折射率: 146.7014 cm^3
• 极化性: 54.029858 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.85
• LOG S: -6.74
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8