1-(2,3-dihydro-1H-inden-4-yl)-3-(2-methoxyethyl)-5-(2H-1,2,3-triazol-2-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 673119
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(n(nc(n1)CCOC)c1c2c(ccc1)CCC2)Cn1nccn1
• Canonical SMILES: COCCc1nn(c(n1)Cn1nccn1)c1cccc2c1CCC2
• InChI: InChI=1S/C17H20N6O/c1-24-11-8-16-20-17(12-22-18-9-10-19-22)23(21-16)15-7-3-5-13-4-2-6-14(13)15/h3,5,7,9-10H,2,4,6,8,11-12H2,1H3
• InChIKey: RYLXGDXLWSCLLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-4-yl)-3-(2-methoxyethyl)-5-(2H-1,2,3-triazol-2-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-4-yl)-3-(2-methoxyethyl)-5-(1,2,3-triazol-2-ylmethyl)-1,2,4-triazole
• 别名: 2-{[1-(2,3-dihydro-1H-inden-4-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-2H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4655287
• LogD (pH = 7.4): 2.4655533
• Log P: 2.4655535
• 摩尔折射率: 104.0238 cm^3
• 极化性: 34.576233 Å^3
• 极化表面积: 70.65 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: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.82
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6