3-{[3-(pyridin-3-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 455821
• 分子式: C18H14F3N5O
• 平均质量: 373.3318696
• 单一同位素质量: 373.11504475
• SMILES: n1c(n(nc1c1cnccc1)CC(F)(F)F)CC1NC(=O)c2c1cccc2
• Canonical SMILES: O=C1NC(c2c1cccc2)Cc1nc(nn1CC(F)(F)F)c1cccnc1
• InChI: InChI=1S/C18H14F3N5O/c19-18(20,21)10-26-15(24-16(25-26)11-4-3-7-22-9-11)8-14-12-5-1-2-6-13(12)17(27)23-14/h1-7,9,14H,8,10H2,(H,23,27)
• InChIKey: DNMSTDKHSFGDAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(pyridin-3-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-{[5-(pyridin-3-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl}-2,3-dihydroisoindol-1-one
• 别名: 3-{[3-pyridin-3-yl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 14.343976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6497347
• LogD (pH = 7.4): 2.6564178
• Log P: 2.656504
• 摩尔折射率: 113.6787 cm^3
• 极化性: 33.895622 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.78
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5