1-butyl-5-[5-(4-methoxyphenyl)furan-2-yl]-3-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 376039
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1c(n(nc1C1COCC1)CCCC)c1oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: CCCCn1nc(nc1c1ccc(o1)c1ccc(cc1)OC)C1COCC1
• InChI: InChI=1S/C21H25N3O3/c1-3-4-12-24-21(22-20(23-24)16-11-13-26-14-16)19-10-9-18(27-19)15-5-7-17(25-2)8-6-15/h5-10,16H,3-4,11-14H2,1-2H3
• InChIKey: IRZTYKDHYIFGNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-5-[5-(4-methoxyphenyl)furan-2-yl]-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-butyl-5-[5-(4-methoxyphenyl)furan-2-yl]-3-(oxolan-3-yl)-1,2,4-triazole
• 别名: 1-butyl-5-[5-(4-methoxyphenyl)-2-furyl]-3-(tetrahydrofuran-3-yl)-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): 3.9217746
• LogD (pH = 7.4): 3.9217775
• Log P: 3.9217775
• 摩尔折射率: 125.5986 cm^3
• 极化性: 41.40668 Å^3
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -5.05
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 7