N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylquinoline-3-carboxamide

• ChemBase编号: 356972
• 分子式: C21H17FN4O
• 平均质量: 360.3842832
• 单一同位素质量: 360.1386394
• SMILES: n1(ncc(c1)CN(C(=O)c1cc2c(nc1)cccc2)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C21H17FN4O/c1-25(21(27)17-10-16-4-2-3-5-20(16)23-12-17)13-15-11-24-26(14-15)19-8-6-18(22)7-9-19/h2-12,14H,13H2,1H3
• InChIKey: INWMZAQECXPBEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylquinoline-3-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methylquinoline-3-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3805072
• LogD (pH = 7.4): 3.381869
• Log P: 3.3818865
• 摩尔折射率: 102.0418 cm^3
• 极化性: 39.779335 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: 2.72
• LOG S: -4.15
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4