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

• ChemBase编号: 824835
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c1(n(c2ccc(c3nnc([nH]3)C)cc2)ccn1)c1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)c1nccn1c1ccc(cc1)c1nnc([nH]1)C
• InChI: InChI=1S/C18H17N5O/c1-3-15-8-9-16(24-15)18-19-10-11-23(18)14-6-4-13(5-7-14)17-20-12(2)21-22-17/h4-11H,3H2,1-2H3,(H,20,21,22)
• InChIKey: DISMTKIZFMLDMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(5-ethylfuran-2-yl)-1H-imidazol-1-yl]phenyl}-5-methyl-4H-1,2,4-triazole
• IUPAC传统名: 3-{4-[2-(5-ethylfuran-2-yl)imidazol-1-yl]phenyl}-5-methyl-4H-1,2,4-triazole
• 别名: 3-{4-[2-(5-ethyl-2-furyl)-1H-imidazol-1-yl]phenyl}-5-methyl-4H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 10.682493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5606668
• LogD (pH = 7.4): 2.6114907
• Log P: 2.6124241
• 摩尔折射率: 123.8859 cm^3
• 极化性: 36.135975 Å^3
• 极化表面积: 72.53 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: 1
• Log P: 2.6
• LOG S: -3.75
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 4