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

• ChemBase编号: 401676
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: n1(c(nc(n1)C)CCn1c(ncc1)CC)Cc1cc(ccc1)C
• Canonical SMILES: CCc1nccn1CCc1nc(nn1Cc1cccc(c1)C)C
• InChI: InChI=1S/C18H23N5/c1-4-17-19-9-11-22(17)10-8-18-20-15(3)21-23(18)13-16-7-5-6-14(2)12-16/h5-7,9,11-12H,4,8,10,13H2,1-3H3
• InChIKey: VOHUXHDGNJGJBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-methyl-1-[(3-methylphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 5-[2-(2-ethylimidazol-1-yl)ethyl]-3-methyl-1-[(3-methylphenyl)methyl]-1,2,4-triazole
• 别名: 5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-methyl-1-(3-methylbenzyl)-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): 2.3515067
• LogD (pH = 7.4): 3.2283766
• Log P: 3.4304447
• 摩尔折射率: 103.9718 cm^3
• 极化性: 34.67009 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: 2.37
• LOG S: -3.48
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6