2-(1-ethyl-1H-pyrazol-4-yl)-4-(2-ethylmorpholine-4-carbonyl)-6-fluoroquinoline

• ChemBase编号: 498312
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: c1(C(=O)N2CC(OCC2)CC)c2c(nc(c3cn(nc3)CC)c1)ccc(c2)F
• Canonical SMILES: CCC1OCCN(C1)C(=O)c1cc(nc2c1cc(F)cc2)c1cnn(c1)CC
• InChI: InChI=1S/C21H23FN4O2/c1-3-16-13-25(7-8-28-16)21(27)18-10-20(14-11-23-26(4-2)12-14)24-19-6-5-15(22)9-17(18)19/h5-6,9-12,16H,3-4,7-8,13H2,1-2H3
• InChIKey: OTIFKFPFJOJIDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-1H-pyrazol-4-yl)-4-(2-ethylmorpholine-4-carbonyl)-6-fluoroquinoline
• IUPAC传统名: 4-(2-ethylmorpholine-4-carbonyl)-2-(1-ethylpyrazol-4-yl)-6-fluoroquinoline
• 别名: 4-[(2-ethylmorpholin-4-yl)carbonyl]-2-(1-ethyl-1H-pyrazol-4-yl)-6-fluoroquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1098967
• LogD (pH = 7.4): 3.109935
• Log P: 3.1099355
• 摩尔折射率: 115.501 cm^3
• 极化性: 41.805153 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.71
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4