1-(1-methoxybutan-2-yl)-5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 494100
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(c2[nH]nc(c2)C)n(cnc1c1ccccc1)C(COC)CC
• Canonical SMILES: COCC(n1cnc(c1c1[nH]nc(c1)C)c1ccccc1)CC
• InChI: InChI=1S/C18H22N4O/c1-4-15(11-23-3)22-12-19-17(14-8-6-5-7-9-14)18(22)16-10-13(2)20-21-16/h5-10,12,15H,4,11H2,1-3H3,(H,20,21)
• InChIKey: QHFHYFQQZBFYIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methoxybutan-2-yl)-5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-(1-methoxybutan-2-yl)-5-(5-methyl-2H-pyrazol-3-yl)-4-phenylimidazole
• 别名: 5-{1-[1-(methoxymethyl)propyl]-4-phenyl-1H-imidazol-5-yl}-3-methyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 13.761723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8066308
• LogD (pH = 7.4): 2.9246464
• Log P: 2.9264312
• 摩尔折射率: 91.8301 cm^3
• 极化性: 37.48617 Å^3
• 极化表面积: 55.73 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: 1
• Log P: 2.96
• LOG S: -3.99
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6