1-{[2-methoxy-5-(4-phenyl-1H-imidazol-5-yl)phenyl]methyl}-1H-1,2,4-triazole

• ChemBase编号: 709648
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(c(nc[nH]1)c1ccccc1)c1cc(Cn2ncnc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C19H17N5O/c1-25-17-8-7-15(9-16(17)10-24-13-20-11-23-24)19-18(21-12-22-19)14-5-3-2-4-6-14/h2-9,11-13H,10H2,1H3,(H,21,22)
• InChIKey: LJHKRWLCIPLYIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-methoxy-5-(4-phenyl-1H-imidazol-5-yl)phenyl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-{[2-methoxy-5-(5-phenyl-3H-imidazol-4-yl)phenyl]methyl}-1,2,4-triazole
• 别名: 1-[2-methoxy-5-(4-phenyl-1H-imidazol-5-yl)benzyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 12.816909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4321363
• LogD (pH = 7.4): 2.7562656
• Log P: 2.7632203
• 摩尔折射率: 107.944 cm^3
• 极化性: 38.87898 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: 3.49
• LOG S: -4.6
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5