N-[2-(dimethylamino)ethyl]-N-{[7-fluoro-2-(2-methylphenyl)quinolin-3-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 458405
• 分子式: C27H30FN5O
• 平均质量: 459.5584032
• 单一同位素质量: 459.24343883
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)F)c1c(C)cccc1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1cc(nn1C)C)Cc1cc2ccc(cc2nc1c1ccccc1C)F)C
• InChI: InChI=1S/C27H30FN5O/c1-18-8-6-7-9-23(18)26-21(15-20-10-11-22(28)16-24(20)29-26)17-33(13-12-31(3)4)27(34)25-14-19(2)30-32(25)5/h6-11,14-16H,12-13,17H2,1-5H3
• InChIKey: XWSMTKTZPOZXCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-{[7-fluoro-2-(2-methylphenyl)quinolin-3-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-{[7-fluoro-2-(2-methylphenyl)quinolin-3-yl]methyl}-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[7-fluoro-2-(2-methylphenyl)-3-quinolinyl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4856546
• LogD (pH = 7.4): 3.2420444
• Log P: 4.3404408
• 摩尔折射率: 144.877 cm^3
• 极化性: 52.822323 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.23
• LOG S: -5.86
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6