1-(2,3-dihydro-1H-inden-5-yl)-5-[(2-methoxyethoxy)methyl]-1H-1,2,4-triazole

• ChemBase编号: 709595
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: n1(c(ncn1)COCCOC)c1cc2c(cc1)CCC2
• Canonical SMILES: COCCOCc1ncnn1c1ccc2c(c1)CCC2
• InChI: InChI=1S/C15H19N3O2/c1-19-7-8-20-10-15-16-11-17-18(15)14-6-5-12-3-2-4-13(12)9-14/h5-6,9,11H,2-4,7-8,10H2,1H3
• InChIKey: HKRZFQXNZPPGSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-5-yl)-5-[(2-methoxyethoxy)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-5-yl)-5-[(2-methoxyethoxy)methyl]-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1H-inden-5-yl)-5-[(2-methoxyethoxy)methyl]-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): 2.2821882
• LogD (pH = 7.4): 2.2821977
• Log P: 2.282198
• 摩尔折射率: 78.4126 cm^3
• 极化性: 29.904926 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.32
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 6