1-butyl-3-[(4-methoxyphenyl)methyl]-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 489881
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(nc(nn1CCCC)Cc1ccc(cc1)OC)C(n1ncnc1)C
• Canonical SMILES: CCCCn1nc(nc1C(n1cncn1)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C18H24N6O/c1-4-5-10-23-18(14(2)24-13-19-12-20-24)21-17(22-23)11-15-6-8-16(25-3)9-7-15/h6-9,12-14H,4-5,10-11H2,1-3H3
• InChIKey: GYBSGAQQYBKTJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0617259
• LogD (pH = 7.4): 3.0619838
• Log P: 3.0619872
• 摩尔折射率: 120.3296 cm^3
• 极化性: 36.53699 Å^3
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.68
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 8