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

• ChemBase编号: 721605
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c(nn(c1CCn1c(ncc1)CC)Cc1cc(ccc1)C)C1COCC1
• Canonical SMILES: CCc1nccn1CCc1nc(nn1Cc1cccc(c1)C)C1COCC1
• InChI: InChI=1S/C21H27N5O/c1-3-19-22-9-11-25(19)10-7-20-23-21(18-8-12-27-15-18)24-26(20)14-17-6-4-5-16(2)13-17/h4-6,9,11,13,18H,3,7-8,10,12,14-15H2,1-2H3
• InChIKey: QYOHWOXDPWXQES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-[(3-methylphenyl)methyl]-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[2-(2-ethylimidazol-1-yl)ethyl]-1-[(3-methylphenyl)methyl]-3-(oxolan-3-yl)-1,2,4-triazole
• 别名: 5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-(3-methylbenzyl)-3-(tetrahydrofuran-3-yl)-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): 2.381664
• LogD (pH = 7.4): 3.2583318
• Log P: 3.4603972
• 摩尔折射率: 117.9675 cm^3
• 极化性: 40.15782 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.7
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7