1-(oxan-4-ylmethyl)-4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazole

• ChemBase编号: 694443
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(n(cnc1c1ccccc1)CC1CCOCC1)CCn1nccc1
• Canonical SMILES: O1CCC(CC1)Cn1cnc(c1CCn1cccn1)c1ccccc1
• InChI: InChI=1S/C20H24N4O/c1-2-5-18(6-3-1)20-19(7-12-24-11-4-10-22-24)23(16-21-20)15-17-8-13-25-14-9-17/h1-6,10-11,16-17H,7-9,12-15H2
• InChIKey: KRCOVMAWXMJQRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-ylmethyl)-4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazole
• IUPAC传统名: 1-(oxan-4-ylmethyl)-4-phenyl-5-[2-(pyrazol-1-yl)ethyl]imidazole
• 别名: 1-{2-[4-phenyl-1-(tetrahydro-2H-pyran-4-ylmethyl)-1H-imidazol-5-yl]ethyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.121475
• LogD (pH = 7.4): 2.6480377
• Log P: 2.6656084
• 摩尔折射率: 110.2261 cm^3
• 极化性: 38.96708 Å^3
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.38
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 6