4-[3-(pyridin-3-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 762929
• 分子式: C18H14F3N5O
• 平均质量: 373.3318696
• 单一同位素质量: 373.11504475
• SMILES: c1(nc(nn1CC(F)(F)F)c1cnccc1)C1c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2C(C1)c1nc(nn1CC(F)(F)F)c1cccnc1
• InChI: InChI=1S/C18H14F3N5O/c19-18(20,21)10-26-17(24-16(25-26)11-4-3-7-22-9-11)13-8-15(27)23-14-6-2-1-5-12(13)14/h1-7,9,13H,8,10H2,(H,23,27)
• InChIKey: JBBSBUCBZQSZIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(pyridin-3-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[5-(pyridin-3-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-[3-pyridin-3-yl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.726435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9541295
• LogD (pH = 7.4): 2.9608047
• Log P: 2.9608908
• 摩尔折射率: 115.0626 cm^3
• 极化性: 34.087643 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.76
• LOG S: -4.28
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4