4-ethyl-3-{2-[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4H-1,2,4-triazole

• ChemBase编号: 359244
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(c(n(c1)CCc1n(cnn1)CC)C1COCC1)c1ccccc1
• Canonical SMILES: CCn1cnnc1CCn1cnc(c1C1COCC1)c1ccccc1
• InChI: InChI=1S/C19H23N5O/c1-2-23-14-21-22-17(23)8-10-24-13-20-18(15-6-4-3-5-7-15)19(24)16-9-11-25-12-16/h3-7,13-14,16H,2,8-12H2,1H3
• InChIKey: KQNYLNXVCPVCEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{2-[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4H-1,2,4-triazole
• IUPAC传统名: 4-ethyl-3-{2-[5-(oxolan-3-yl)-4-phenylimidazol-1-yl]ethyl}-1,2,4-triazole
• 别名: 4-ethyl-3-{2-[4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]ethyl}-4H-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): 1.0466162
• LogD (pH = 7.4): 1.4967895
• Log P: 1.5092704
• 摩尔折射率: 99.1238 cm^3
• 极化性: 37.99819 Å^3
• 极化表面积: 57.76 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: 0.52
• LOG S: -2.1
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 6