1-ethyl-5-[1-(furan-3-ylmethyl)-4-phenyl-1H-imidazol-5-yl]-1H-1,2,4-triazole

• ChemBase编号: 480233
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c1(c2ncnn2CC)n(cnc1c1ccccc1)Cc1cocc1
• Canonical SMILES: CCn1ncnc1c1n(cnc1c1ccccc1)Cc1cocc1
• InChI: InChI=1S/C18H17N5O/c1-2-23-18(19-12-21-23)17-16(15-6-4-3-5-7-15)20-13-22(17)10-14-8-9-24-11-14/h3-9,11-13H,2,10H2,1H3
• InChIKey: SXYGHHMYLWSRCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[1-(furan-3-ylmethyl)-4-phenyl-1H-imidazol-5-yl]-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-5-[3-(furan-3-ylmethyl)-5-phenylimidazol-4-yl]-1,2,4-triazole
• 别名: 1-ethyl-5-[1-(3-furylmethyl)-4-phenyl-1H-imidazol-5-yl]-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): 2.9833996
• LogD (pH = 7.4): 3.018693
• Log P: 3.019166
• 摩尔折射率: 113.6049 cm^3
• 极化性: 36.120914 Å^3
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.82
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 5