3-{[5-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-methyl-4H-1,2,4-triazole

• ChemBase编号: 848357
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: c1(n(cnc1c1ccccc1)Cc1nnc([nH]1)C)c1cc2c(cc1OCC)CCC2
• Canonical SMILES: CCOc1cc2CCCc2cc1c1n(cnc1c1ccccc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C24H25N5O/c1-3-30-21-13-19-11-7-10-18(19)12-20(21)24-23(17-8-5-4-6-9-17)25-15-29(24)14-22-26-16(2)27-28-22/h4-6,8-9,12-13,15H,3,7,10-11,14H2,1-2H3,(H,26,27,28)
• InChIKey: VLKUABQRKIQRPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-methyl-4H-1,2,4-triazole
• IUPAC传统名: 3-{[5-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-4-phenylimidazol-1-yl]methyl}-5-methyl-4H-1,2,4-triazole
• 别名: 3-{[5-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-methyl-4H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 11.023993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5692854
• LogD (pH = 7.4): 3.7247233
• Log P: 3.7273588
• 摩尔折射率: 119.3317 cm^3
• 极化性: 47.144653 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.49
• LOG S: -6.8
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6