1-(4-methoxyphenyl)-2-[1-(2-methylpropyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-imidazole

• ChemBase编号: 440583
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c12nc(c3n(c4ccc(cc4)OC)ccn3)[nH]c1cnn2CC(C)C
• Canonical SMILES: COc1ccc(cc1)n1ccnc1c1[nH]c2c(n1)n(nc2)CC(C)C
• InChI: InChI=1S/C18H20N6O/c1-12(2)11-24-17-15(10-20-24)21-16(22-17)18-19-8-9-23(18)13-4-6-14(25-3)7-5-13/h4-10,12H,11H2,1-3H3,(H,21,22)
• InChIKey: JTEQJVNGEAGXSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2-[1-(2-methylpropyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-imidazole
• IUPAC传统名: 1-(4-methoxyphenyl)-2-[1-(2-methylpropyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]imidazole
• 别名: 1-isobutyl-5-[1-(4-methoxyphenyl)-1H-imidazol-2-yl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 7.903657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9162045
• LogD (pH = 7.4): 2.8479466
• Log P: 2.9504883
• 摩尔折射率: 137.2968 cm^3
• 极化性: 37.272022 Å^3
• 极化表面积: 73.55 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: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.07
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 5