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

• ChemBase编号: 569018
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: n1(c(c2oc(cc2)C)c(nc1)c1ccccc1)C(c1ncn[nH]1)C
• Canonical SMILES: Cc1ccc(o1)c1c(ncn1C(c1ncn[nH]1)C)c1ccccc1
• InChI: InChI=1S/C18H17N5O/c1-12-8-9-15(24-12)17-16(14-6-4-3-5-7-14)20-11-23(17)13(2)18-19-10-21-22-18/h3-11,13H,1-2H3,(H,19,21,22)
• InChIKey: CIHYILVYVBNKCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.594914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.876813
• LogD (pH = 7.4): 2.89582
• Log P: 2.92263
• 摩尔折射率: 92.523 cm^3
• 极化性: 36.821594 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: 3.12
• LOG S: -4.19
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 4