8-fluoro-N-(2-methoxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]quinoline-2-carboxamide

• ChemBase编号: 405223
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1nc2c(F)cccc2cc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc2c(n1)c(F)ccc2)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H23FN4O2/c1-13-16(14(2)24(3)23-13)12-25(10-11-27-4)20(26)18-9-8-15-6-5-7-17(21)19(15)22-18/h5-9H,10-12H2,1-4H3
• InChIKey: LWXWHLJYSZSKGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-(2-methoxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-(2-methoxyethyl)-N-[(trimethylpyrazol-4-yl)methyl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-(2-methoxyethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.391663
• LogD (pH = 7.4): 2.3937082
• Log P: 2.3937342
• 摩尔折射率: 112.9962 cm^3
• 极化性: 39.187786 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 1.49
• LOG S: -3.17
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6