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

• ChemBase编号: 778980
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2n[nH]c(c2)COC)c(n(nc1)CC=C)C
• Canonical SMILES: COCc1[nH]nc(c1)Cn1cnc(c1c1cnn(c1C)CC=C)c1ccccc1
• InChI: InChI=1S/C22H24N6O/c1-4-10-28-16(2)20(12-24-28)22-21(17-8-6-5-7-9-17)23-15-27(22)13-18-11-19(14-29-3)26-25-18/h4-9,11-12,15H,1,10,13-14H2,2-3H3,(H,25,26)
• InChIKey: ORTPOVPJSDMSNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.091872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8146858
• LogD (pH = 7.4): 2.941389
• Log P: 2.9433322
• 摩尔折射率: 126.1256 cm^3
• 极化性: 45.467964 Å^3
• 极化表面积: 73.55 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.97
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 8