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

• ChemBase编号: 503980
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: n1(c(nc(n1)Cc1ccc(cc1)OC)C1CNCC1)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1nn(c(n1)C1CNCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN4O/c1-27-19-8-4-15(5-9-19)12-20-24-21(17-10-11-23-13-17)26(25-20)14-16-2-6-18(22)7-3-16/h2-9,17,23H,10-14H2,1H3
• InChIKey: VSKXRQJZWYBJAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25872433
• LogD (pH = 7.4): 0.70233935
• Log P: 3.6179342
• 摩尔折射率: 114.8913 cm^3
• 极化性: 39.214333 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.41
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6