(4-{[5-(1-ethyl-1H-1,2,4-triazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}phenyl)methanol

• ChemBase编号: 737253
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(c2ncnn2CC)n(cnc1c1ccccc1)Cc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)Cn1cnc(c1c1ncnn1CC)c1ccccc1
• InChI: InChI=1S/C21H21N5O/c1-2-26-21(22-14-24-26)20-19(18-6-4-3-5-7-18)23-15-25(20)12-16-8-10-17(13-27)11-9-16/h3-11,14-15,27H,2,12-13H2,1H3
• InChIKey: MQLQQVIUKPWAGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[5-(1-ethyl-1H-1,2,4-triazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[5-(2-ethyl-1,2,4-triazol-3-yl)-4-phenylimidazol-1-yl]methyl}phenyl)methanol
• 别名: (4-{[5-(1-ethyl-1H-1,2,4-triazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.034388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0757627
• LogD (pH = 7.4): 3.111097
• Log P: 3.1115706
• 摩尔折射率: 127.9074 cm^3
• 极化性: 41.737083 Å^3
• 极化表面积: 68.76 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: 3.51
• LOG S: -4.82
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 6