3-(5-methylfuran-2-yl)-1-[(4-methylphenyl)methyl]-5-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1H-1,2,4-triazole

• ChemBase编号: 477752
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1c(nn(c1C(Cn1ncnc1)C)Cc1ccc(cc1)C)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Cn1nc(nc1C(Cn1ncnc1)C)c1ccc(o1)C
• InChI: InChI=1S/C20H22N6O/c1-14-4-7-17(8-5-14)11-26-20(15(2)10-25-13-21-12-22-25)23-19(24-26)18-9-6-16(3)27-18/h4-9,12-13,15H,10-11H2,1-3H3
• InChIKey: SJQNZXHGISMHNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-1-[(4-methylphenyl)methyl]-5-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1H-1,2,4-triazole
• IUPAC传统名: 3-(5-methylfuran-2-yl)-1-[(4-methylphenyl)methyl]-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-triazole
• 别名: 1-(4-methylbenzyl)-3-(5-methyl-2-furyl)-5-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.67252
• LogD (pH = 7.4): 3.6727731
• Log P: 3.6727762
• 摩尔折射率: 138.032 cm^3
• 极化性: 39.17665 Å^3
• 极化表面积: 74.56 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: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.32
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 6