5-(cyclohex-3-en-1-yl)-1-[(2-methoxyphenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 535893
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c12nc([nH]c1cnn2Cc1c(OC)cccc1)C1CC=CCC1
• Canonical SMILES: COc1ccccc1Cn1ncc2c1nc([nH]2)C1CCC=CC1
• InChI: InChI=1S/C18H20N4O/c1-23-16-10-6-5-9-14(16)12-22-18-15(11-19-22)20-17(21-18)13-7-3-2-4-8-13/h2-3,5-6,9-11,13H,4,7-8,12H2,1H3,(H,20,21)
• InChIKey: KNJIOHIGXMIICF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclohex-3-en-1-yl)-1-[(2-methoxyphenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-(cyclohex-3-en-1-yl)-1-[(2-methoxyphenyl)methyl]-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-(3-cyclohexen-1-yl)-1-(2-methoxybenzyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 10.162227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9774902
• LogD (pH = 7.4): 3.136611
• Log P: 3.1398242
• 摩尔折射率: 101.9093 cm^3
• 极化性: 34.661263 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.01
• LOG S: -4.88
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4