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

• ChemBase编号: 357633
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n1n(cc(n1)CC(c1ccccc1)C)Cc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1Cn1nnc(c1)CC(c1ccccc1)C
• InChI: InChI=1S/C17H21N5/c1-3-21-13-18-10-17(21)12-22-11-16(19-20-22)9-14(2)15-7-5-4-6-8-15/h4-8,10-11,13-14H,3,9,12H2,1-2H3
• InChIKey: UVHSGIGHDBLHDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.301257
• LogD (pH = 7.4): 2.7655828
• Log P: 2.824016
• 摩尔折射率: 98.8716 cm^3
• 极化性: 32.993217 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: 2.32
• LOG S: -3.34
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6