1-(1-methoxybutan-2-yl)-5-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-4-phenyl-1H-imidazole

• ChemBase编号: 449097
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c2n(cnc2c2ccccc2)C(COC)CC)c(nn(c1)CC=C)C
• Canonical SMILES: COCC(n1cnc(c1c1cn(nc1C)CC=C)c1ccccc1)CC
• InChI: InChI=1S/C21H26N4O/c1-5-12-24-13-19(16(3)23-24)21-20(17-10-8-7-9-11-17)22-15-25(21)18(6-2)14-26-4/h5,7-11,13,15,18H,1,6,12,14H2,2-4H3
• InChIKey: KUALDDWRQSMFTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.740814
• LogD (pH = 7.4): 3.8595567
• Log P: 3.861356
• 摩尔折射率: 116.3313 cm^3
• 极化性: 42.80275 Å^3
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.53
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 8