1-(3-chlorophenyl)-5-methyl-3-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 414327
• 分子式: C13H14ClN3O
• 平均质量: 263.72276
• 单一同位素质量: 263.08253976
• SMILES: n1n(c(nc1C1COCC1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1nc(nc1C)C1COCC1
• InChI: InChI=1S/C13H14ClN3O/c1-9-15-13(10-5-6-18-8-10)16-17(9)12-4-2-3-11(14)7-12/h2-4,7,10H,5-6,8H2,1H3
• InChIKey: BKRQBIMBPYFCHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-5-methyl-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(3-chlorophenyl)-5-methyl-3-(oxolan-3-yl)-1,2,4-triazole
• 别名: 1-(3-chlorophenyl)-5-methyl-3-(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): 2.6386433
• LogD (pH = 7.4): 2.6388729
• Log P: 2.638876
• 摩尔折射率: 71.4594 cm^3
• 极化性: 27.406769 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.0
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 2