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

• ChemBase编号: 512982
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: n1(c(ncn1)C1COCC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1ncnc1C1COCC1
• InChI: InChI=1S/C14H17N3O/c1-10-5-11(2)7-13(6-10)17-14(15-9-16-17)12-3-4-18-8-12/h5-7,9,12H,3-4,8H2,1-2H3
• InChIKey: CDHDYZPXXPJKJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-5-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(3,5-dimethylphenyl)-5-(oxolan-3-yl)-1,2,4-triazole
• 别名: 1-(3,5-dimethylphenyl)-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): 2.6546533
• LogD (pH = 7.4): 2.654795
• Log P: 2.6547968
• 摩尔折射率: 72.1126 cm^3
• 极化性: 27.298407 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: 2.27
• LOG S: -2.91
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 2