1-(3,5-dimethylphenyl)-5-(methoxymethyl)-3-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 740477
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1(nc(nc1COC)C1COCC1)c1cc(cc(c1)C)C
• Canonical SMILES: COCc1nc(nn1c1cc(C)cc(c1)C)C1COCC1
• InChI: InChI=1S/C16H21N3O2/c1-11-6-12(2)8-14(7-11)19-15(10-20-3)17-16(18-19)13-4-5-21-9-13/h6-8,13H,4-5,9-10H2,1-3H3
• InChIKey: RBNHEEVORHHBAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-5-(methoxymethyl)-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(3,5-dimethylphenyl)-5-(methoxymethyl)-3-(oxolan-3-yl)-1,2,4-triazole
• 别名: 1-(3,5-dimethylphenyl)-5-(methoxymethyl)-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): 2.844727
• LogD (pH = 7.4): 2.8447316
• Log P: 2.8447318
• 摩尔折射率: 83.1904 cm^3
• 极化性: 31.669575 Å^3
• 极化表面积: 49.17 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: 2.37
• LOG S: -3.32
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 4