8-fluoro-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}quinoline-2-carboxamide

• ChemBase编号: 754797
• 分子式: C22H19FN4O
• 平均质量: 374.4108632
• 单一同位素质量: 374.15428947
• SMILES: n1(ncc(c1)CN(C(=O)c1nc2c(F)cccc2cc1)C)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)N(Cc1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C22H19FN4O/c1-15-6-3-4-9-20(15)27-14-16(12-24-27)13-26(2)22(28)19-11-10-17-7-5-8-18(23)21(17)25-19/h3-12,14H,13H2,1-2H3
• InChIKey: AIQUQUXLSZUSLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-methyl-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}quinoline-2-carboxamide
• 别名: 8-fluoro-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.281127
• LogD (pH = 7.4): 4.281158
• Log P: 4.281158
• 摩尔折射率: 106.711 cm^3
• 极化性: 41.55549 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.45
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4