3-[(2-methoxyphenyl)methyl]-5-[(1-methylpyrrolidin-2-yl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 825457
• 分子式: C18H23F3N4O
• 平均质量: 368.3966296
• 单一同位素质量: 368.18239604
• SMILES: n1(c(nc(n1)Cc1c(OC)cccc1)CC1N(CCC1)C)CC(F)(F)F
• Canonical SMILES: COc1ccccc1Cc1nn(c(n1)CC1CCCN1C)CC(F)(F)F
• InChI: InChI=1S/C18H23F3N4O/c1-24-9-5-7-14(24)11-17-22-16(23-25(17)12-18(19,20)21)10-13-6-3-4-8-15(13)26-2/h3-4,6,8,14H,5,7,9-12H2,1-2H3
• InChIKey: CYGOAOWOPIARNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methoxyphenyl)methyl]-5-[(1-methylpyrrolidin-2-yl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-[(2-methoxyphenyl)methyl]-5-[(1-methylpyrrolidin-2-yl)methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 3-(2-methoxybenzyl)-5-[(1-methylpyrrolidin-2-yl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43966937
• LogD (pH = 7.4): 2.196952
• Log P: 3.4673307
• 摩尔折射率: 105.1754 cm^3
• 极化性: 34.74295 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.51
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7