2-[2-(furan-2-yl)phenyl]-1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-imidazole

• ChemBase编号: 588144
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(n(C(Cc2[nH]nc(c2)C)C)ccn1)c1c(c2occc2)cccc1
• Canonical SMILES: Cc1n[nH]c(c1)CC(n1ccnc1c1ccccc1c1ccco1)C
• InChI: InChI=1S/C20H20N4O/c1-14-12-16(23-22-14)13-15(2)24-10-9-21-20(24)18-7-4-3-6-17(18)19-8-5-11-25-19/h3-12,15H,13H2,1-2H3,(H,22,23)
• InChIKey: QPFPAOFWFHEOBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(furan-2-yl)phenyl]-1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-imidazole
• IUPAC传统名: 2-[2-(furan-2-yl)phenyl]-1-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]imidazole
• 别名: 5-(2-{2-[2-(2-furyl)phenyl]-1H-imidazol-1-yl}propyl)-3-methyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 15.167617
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8665583
• LogD (pH = 7.4): 3.3528888
• Log P: 3.3672574
• 摩尔折射率: 108.5914 cm^3
• 极化性: 38.792442 Å^3
• 极化表面积: 59.64 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: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.5
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 5