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

• ChemBase编号: 677134
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN1CC(c2c(F)cccc2)CC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C21H23FN4O/c1-27-21-7-6-16(10-18(21)13-26-15-23-14-24-26)11-25-9-8-17(12-25)19-4-2-3-5-20(19)22/h2-7,10,14-15,17H,8-9,11-13H2,1H3
• InChIKey: FVHINTNGGCYFGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl}-2-methoxyphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(5-{[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl}-2-methoxyphenyl)methyl]-1,2,4-triazole
• 别名: 1-(5-{[3-(2-fluorophenyl)-1-pyrrolidinyl]methyl}-2-methoxybenzyl)-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): 0.2023985
• LogD (pH = 7.4): 1.8884706
• Log P: 3.270061
• 摩尔折射率: 116.078 cm^3
• 极化性: 39.29704 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 2.42
• LOG S: -2.93
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6