1-{3-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]-3-phenylpropyl}-1H-1,2,4-triazole

• ChemBase编号: 550689
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n1(c(c2oc(cc2)C)ncc1)C(CCn1ncnc1)c1ccccc1
• Canonical SMILES: Cc1ccc(o1)c1nccn1C(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C19H19N5O/c1-15-7-8-18(25-15)19-21-10-12-24(19)17(16-5-3-2-4-6-16)9-11-23-14-20-13-22-23/h2-8,10,12-14,17H,9,11H2,1H3
• InChIKey: ZOESOUMAFTXCHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]-3-phenylpropyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-{3-[2-(5-methylfuran-2-yl)imidazol-1-yl]-3-phenylpropyl}-1,2,4-triazole
• 别名: 1-{3-[2-(5-methyl-2-furyl)-1H-imidazol-1-yl]-3-phenylpropyl}-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): 2.6631565
• LogD (pH = 7.4): 2.7490542
• Log P: 2.7502913
• 摩尔折射率: 117.8664 cm^3
• 极化性: 36.52524 Å^3
• 极化表面积: 61.67 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: 1.97
• LOG S: -3.31
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 6