1-(2-fluorophenyl)-5-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-(2-methylpropyl)-1H-1,2,4-triazole

• ChemBase编号: 697825
• 分子式: C18H22FN5
• 平均质量: 327.3991832
• 单一同位素质量: 327.18592395
• SMILES: n1(c(nc(n1)CC(C)C)CCn1c(ncc1)C)c1c(F)cccc1
• Canonical SMILES: CC(Cc1nn(c(n1)CCn1ccnc1C)c1ccccc1F)C
• InChI: InChI=1S/C18H22FN5/c1-13(2)12-17-21-18(8-10-23-11-9-20-14(23)3)24(22-17)16-7-5-4-6-15(16)19/h4-7,9,11,13H,8,10,12H2,1-3H3
• InChIKey: KGGLJGLCOOEFKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-5-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2-fluorophenyl)-5-[2-(2-methylimidazol-1-yl)ethyl]-3-(2-methylpropyl)-1,2,4-triazole
• 别名: 1-(2-fluorophenyl)-3-isobutyl-5-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6298358
• LogD (pH = 7.4): 3.4810846
• Log P: 3.7315135
• 摩尔折射率: 93.1423 cm^3
• 极化性: 35.163532 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.63
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6