3-{[3-(2-methoxyethyl)-1-(4-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1-methyl-1H-indole

• ChemBase编号: 621457
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(c(nc(n1)CCOC)Cc1cn(c2c1cccc2)C)c1nccc(c1)C
• Canonical SMILES: COCCc1nn(c(n1)Cc1cn(c2c1cccc2)C)c1nccc(c1)C
• InChI: InChI=1S/C21H23N5O/c1-15-8-10-22-20(12-15)26-21(23-19(24-26)9-11-27-3)13-16-14-25(2)18-7-5-4-6-17(16)18/h4-8,10,12,14H,9,11,13H2,1-3H3
• InChIKey: HUPZNPPOXZWDBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2-methoxyethyl)-1-(4-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1-methyl-1H-indole
• IUPAC传统名: 3-{[5-(2-methoxyethyl)-2-(4-methylpyridin-2-yl)-1,2,4-triazol-3-yl]methyl}-1-methylindole
• 别名: 3-{[3-(2-methoxyethyl)-1-(4-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.058997
• LogD (pH = 7.4): 4.0592604
• Log P: 4.0592637
• 摩尔折射率: 107.7146 cm^3
• 极化性: 41.18411 Å^3
• 极化表面积: 57.76 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: 2.91
• LOG S: -4.32
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 6