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

• ChemBase编号: 365520
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1c(n(nc1C)CCn1c(c2c(c3oc(cc3)C)cccc2)ncc1)C
• Canonical SMILES: Cc1ccc(o1)c1ccccc1c1nccn1CCn1nc(nc1C)C
• InChI: InChI=1S/C20H21N5O/c1-14-8-9-19(26-14)17-6-4-5-7-18(17)20-21-10-11-24(20)12-13-25-16(3)22-15(2)23-25/h4-11H,12-13H2,1-3H3
• InChIKey: APNMCDUCXDEHTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(2-{2-[2-(5-methylfuran-2-yl)phenyl]-1H-imidazol-1-yl}ethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3,5-dimethyl-1-(2-{2-[2-(5-methylfuran-2-yl)phenyl]imidazol-1-yl}ethyl)-1,2,4-triazole
• 别名: 3,5-dimethyl-1-(2-{2-[2-(5-methyl-2-furyl)phenyl]-1H-imidazol-1-yl}ethyl)-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): 2.6610792
• LogD (pH = 7.4): 3.1727955
• Log P: 3.1879656
• 摩尔折射率: 122.9195 cm^3
• 极化性: 39.57083 Å^3
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.83
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 5