2-(3-ethyl-1H-pyrazol-5-yl)-1-[(4-phenyloxan-4-yl)methyl]-1H-imidazole

• ChemBase编号: 622264
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c2n(CC3(c4ccccc4)CCOCC3)ccn2)[nH]nc(c1)CC
• Canonical SMILES: CCc1cc([nH]n1)c1nccn1CC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C20H24N4O/c1-2-17-14-18(23-22-17)19-21-10-11-24(19)15-20(8-12-25-13-9-20)16-6-4-3-5-7-16/h3-7,10-11,14H,2,8-9,12-13,15H2,1H3,(H,22,23)
• InChIKey: IDVQXNNLMSVCAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-ethyl-1H-pyrazol-5-yl)-1-[(4-phenyloxan-4-yl)methyl]-1H-imidazole
• IUPAC传统名: 2-(5-ethyl-2H-pyrazol-3-yl)-1-[(4-phenyloxan-4-yl)methyl]imidazole
• 别名: 3-ethyl-5-{1-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-1H-imidazol-2-yl}-1H-pyrazole

理论计算性质

JChem

• 摩尔折射率: 109.581 cm^3
• 极化性: 38.272705 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.352563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7885702
• LogD (pH = 7.4): 3.086788
• Log P: 3.0929048

Provided by Chembridge

• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.85