1-butyl-3-(5-methylfuran-2-yl)-5-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 484456
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: n1c(nn(c1C1COCC1)CCCC)c1oc(cc1)C
• Canonical SMILES: CCCCn1nc(nc1C1COCC1)c1ccc(o1)C
• InChI: InChI=1S/C15H21N3O2/c1-3-4-8-18-15(12-7-9-19-10-12)16-14(17-18)13-6-5-11(2)20-13/h5-6,12H,3-4,7-10H2,1-2H3
• InChIKey: GUZVEIKIRFSHIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-3-(5-methylfuran-2-yl)-5-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-butyl-3-(5-methylfuran-2-yl)-5-(oxolan-3-yl)-1,2,4-triazole
• 别名: 1-butyl-3-(5-methyl-2-furyl)-5-(tetrahydrofuran-3-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): 2.7417958
• LogD (pH = 7.4): 2.7418046
• Log P: 2.7418046
• 摩尔折射率: 99.3972 cm^3
• 极化性: 29.713228 Å^3
• 极化表面积: 53.08 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: 2.45
• LOG S: -3.3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5