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

• ChemBase编号: 777527
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: n1c(C(=O)N(Cc2cn(nc2)C)C2CCCCC2)ccc2c1c(F)ccc2
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1ccc2c(n1)c(F)ccc2)C1CCCCC1
• InChI: InChI=1S/C21H23FN4O/c1-25-13-15(12-23-25)14-26(17-7-3-2-4-8-17)21(27)19-11-10-16-6-5-9-18(22)20(16)24-19/h5-6,9-13,17H,2-4,7-8,14H2,1H3
• InChIKey: CGXTUHIUBAQQJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-8-fluoro-N-[(1-methyl-1H-pyrazol-4-yl)methyl]quinoline-2-carboxamide
• IUPAC传统名: N-cyclohexyl-8-fluoro-N-[(1-methylpyrazol-4-yl)methyl]quinoline-2-carboxamide
• 别名: N-cyclohexyl-8-fluoro-N-[(1-methyl-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): 3.9089684
• LogD (pH = 7.4): 3.9090478
• Log P: 3.9090488
• 摩尔折射率: 113.2257 cm^3
• 极化性: 39.75736 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: 2.6
• LOG S: -4.09
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4