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

• ChemBase编号: 584814
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c12nc(c3c(n(nc3)CC=C)C)[nH]c1cnn2C1CCCCC1
• Canonical SMILES: C=CCn1ncc(c1C)c1[nH]c2c(n1)n(nc2)C1CCCCC1
• InChI: InChI=1S/C17H22N6/c1-3-9-22-12(2)14(10-18-22)16-20-15-11-19-23(17(15)21-16)13-7-5-4-6-8-13/h3,10-11,13H,1,4-9H2,2H3,(H,20,21)
• InChIKey: IBSROYODTYTZFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-cyclohexyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-5-methyl-1-(prop-2-en-1-yl)-1H-pyrazole
• IUPAC传统名: 4-{1-cyclohexyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-5-methyl-1-(prop-2-en-1-yl)pyrazole
• 别名: 5-(1-allyl-5-methyl-1H-pyrazol-4-yl)-1-cyclohexyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.8427725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8689442
• LogD (pH = 7.4): 2.8674593
• Log P: 2.881089
• 摩尔折射率: 123.4056 cm^3
• 极化性: 35.159107 Å^3
• 极化表面积: 64.32 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: 3.58
• LOG S: -4.52
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4