5-[1-(cyclohex-3-en-1-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1,2-dimethyl-1H-imidazole

• ChemBase编号: 742752
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c12nc(c3n(c(nc3)C)C)[nH]c1cnn2CC1CC=CCC1
• Canonical SMILES: Cn1c(C)ncc1c1[nH]c2c(n1)n(nc2)CC1CCC=CC1
• InChI: InChI=1S/C16H20N6/c1-11-17-9-14(21(11)2)15-19-13-8-18-22(16(13)20-15)10-12-6-4-3-5-7-12/h3-4,8-9,12H,5-7,10H2,1-2H3,(H,19,20)
• InChIKey: OJQKLKPRGNHNBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.814422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0093637
• LogD (pH = 7.4): 1.586405
• Log P: 1.6237806
• 摩尔折射率: 108.2069 cm^3
• 极化性: 33.23417 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.97
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3