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

• ChemBase编号: 597534
• 分子式: C18H19F3N4O
• 平均质量: 364.3648696
• 单一同位素质量: 364.15109591
• SMILES: n1c(n(nc1C1CCCC1)CC(F)(F)F)CC1NC(=O)c2c1cccc2
• Canonical SMILES: O=C1NC(c2c1cccc2)Cc1nc(nn1CC(F)(F)F)C1CCCC1
• InChI: InChI=1S/C18H19F3N4O/c19-18(20,21)10-25-15(23-16(24-25)11-5-1-2-6-11)9-14-12-7-3-4-8-13(12)17(26)22-14/h3-4,7-8,11,14H,1-2,5-6,9-10H2,(H,22,26)
• InChIKey: GSTOJGJOHMPBFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-cyclopentyl-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-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl}-2,3-dihydroisoindol-1-one
• 别名: 3-{[3-cyclopentyl-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: 14.348431
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.602562
• LogD (pH = 7.4): 3.6026063
• Log P: 3.6026068
• 摩尔折射率: 101.6501 cm^3
• 极化性: 32.96157 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.04
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5