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

• ChemBase编号: 762683
• 分子式: C14H20N4
• 平均质量: 244.3354
• 单一同位素质量: 244.16879666
• SMILES: c12c(nc([nH]2)C2CC=CCC2)n(nc1C(C)C)C
• Canonical SMILES: CC(c1nn(c2c1[nH]c(n2)C1CCC=CC1)C)C
• InChI: InChI=1S/C14H20N4/c1-9(2)11-12-14(18(3)17-11)16-13(15-12)10-7-5-4-6-8-10/h4-5,9-10H,6-8H2,1-3H3,(H,15,16)
• InChIKey: HWTOOIOLQURZCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001565
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7672062
• LogD (pH = 7.4): 2.9440405
• Log P: 2.9479146
• 摩尔折射率: 84.6264 cm^3
• 极化性: 27.99426 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.52
• LOG S: -3.99
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2