4-{1-[(2-methoxyphenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1-(propan-2-yl)-1H-pyrazole

• ChemBase编号: 545214
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c12nc(c3cn(nc3)C(C)C)[nH]c1cnn2Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cn1ncc2c1nc([nH]2)c1cnn(c1)C(C)C
• InChI: InChI=1S/C18H20N6O/c1-12(2)23-11-14(8-19-23)17-21-15-9-20-24(18(15)22-17)10-13-6-4-5-7-16(13)25-3/h4-9,11-12H,10H2,1-3H3,(H,21,22)
• InChIKey: DZWTVEVVDDBGDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-methoxyphenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1-(propan-2-yl)-1H-pyrazole
• IUPAC传统名: 1-isopropyl-4-{1-[(2-methoxyphenyl)methyl]-4H-pyrazolo[3,4-d]imidazol-5-yl}pyrazole
• 别名: 5-(1-isopropyl-1H-pyrazol-4-yl)-1-(2-methoxybenzyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.798782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4797006
• LogD (pH = 7.4): 2.4761658
• Log P: 2.491192
• 摩尔折射率: 128.3222 cm^3
• 极化性: 37.186745 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: 3.33
• LOG S: -4.5
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 5