1-(2H-1,3-benzodioxol-5-yl)-5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 372501
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c1(n(ncn1)c1cc2c(OCO2)cc1)Cn1c(c(nc1)C)C
• Canonical SMILES: Cc1ncn(c1C)Cc1ncnn1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H15N5O2/c1-10-11(2)19(8-17-10)6-15-16-7-18-20(15)12-3-4-13-14(5-12)22-9-21-13/h3-5,7-8H,6,9H2,1-2H3
• InChIKey: WVEOSNYKQUERTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-yl)-5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-yl)-5-[(4,5-dimethylimidazol-1-yl)methyl]-1,2,4-triazole
• 别名: 1-(1,3-benzodioxol-5-yl)-5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.27636766
• LogD (pH = 7.4): 1.0784017
• Log P: 1.2295552
• 摩尔折射率: 80.893 cm^3
• 极化性: 30.697426 Å^3
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.15
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 3