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

• ChemBase编号: 460405
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1(nc(nc1COC)C1COCC1)c1cc2c(cc1)CCC2
• Canonical SMILES: COCc1nc(nn1c1ccc2c(c1)CCC2)C1COCC1
• InChI: InChI=1S/C17H21N3O2/c1-21-11-16-18-17(14-7-8-22-10-14)19-20(16)15-6-5-12-3-2-4-13(12)9-15/h5-6,9,14H,2-4,7-8,10-11H2,1H3
• InChIKey: SRFJHAMJXJQIFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-5-yl)-5-(methoxymethyl)-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-5-yl)-5-(methoxymethyl)-3-(oxolan-3-yl)-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1H-inden-5-yl)-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): 2.7945318
• LogD (pH = 7.4): 2.7945366
• Log P: 2.7945366
• 摩尔折射率: 85.9892 cm^3
• 极化性: 32.779675 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: 2.57
• LOG S: -3.58
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 4