5-(2,5-dimethylfuran-3-yl)-1-[(2-methylphenyl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 668271
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(c2c(oc(c2)C)C)nc(nn1Cc1c(C)cccc1)C1CCOCC1
• Canonical SMILES: Cc1oc(c(c1)c1nc(nn1Cc1ccccc1C)C1CCOCC1)C
• InChI: InChI=1S/C21H25N3O2/c1-14-6-4-5-7-18(14)13-24-21(19-12-15(2)26-16(19)3)22-20(23-24)17-8-10-25-11-9-17/h4-7,12,17H,8-11,13H2,1-3H3
• InChIKey: KCMMSDUCOLPSKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylfuran-3-yl)-1-[(2-methylphenyl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(2,5-dimethylfuran-3-yl)-1-[(2-methylphenyl)methyl]-3-(oxan-4-yl)-1,2,4-triazole
• 别名: 5-(2,5-dimethyl-3-furyl)-1-(2-methylbenzyl)-3-(tetrahydro-2H-pyran-4-yl)-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): 4.2593946
• LogD (pH = 7.4): 4.259417
• Log P: 4.259417
• 摩尔折射率: 125.0788 cm^3
• 极化性: 39.13276 Å^3
• 极化表面积: 53.08 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: 0
• Log P: 4.31
• LOG S: -5.44
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4