2-[5-(5-methyl-2-phenyl-1H-imidazol-4-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 482754
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c2nc([nH]c2C)c2ccccc2)nc(nn1CCO)C1COCC1
• Canonical SMILES: OCCn1nc(nc1c1nc([nH]c1C)c1ccccc1)C1COCC1
• InChI: InChI=1S/C18H21N5O2/c1-12-15(20-16(19-12)13-5-3-2-4-6-13)18-21-17(14-7-10-25-11-14)22-23(18)8-9-24/h2-6,14,24H,7-11H2,1H3,(H,19,20)
• InChIKey: FZYWCXICBDWXQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5-methyl-2-phenyl-1H-imidazol-4-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(5-methyl-2-phenyl-1H-imidazol-4-yl)-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]ethanol
• 别名: 2-[5-(5-methyl-2-phenyl-1H-imidazol-4-yl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 11.547246
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.917869
• LogD (pH = 7.4): 2.012182
• Log P: 2.013561
• 摩尔折射率: 126.9836 cm^3
• 极化性: 36.847607 Å^3
• 极化表面积: 88.85 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: 5
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.42
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5