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

• ChemBase编号: 520868
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: c12nc(c3c(nn(c3)CC=C)C)[nH]c1cnn2C(CCC)C
• Canonical SMILES: CCCC(n1ncc2c1nc([nH]2)c1cn(nc1C)CC=C)C
• InChI: InChI=1S/C16H22N6/c1-5-7-11(3)22-16-14(9-17-22)18-15(19-16)13-10-21(8-6-2)20-12(13)4/h6,9-11H,2,5,7-8H2,1,3-4H3,(H,18,19)
• InChIKey: MGKQHDDEFZWGLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.762587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.742902
• LogD (pH = 7.4): 2.737816
• Log P: 2.7541013
• 摩尔折射率: 120.1256 cm^3
• 极化性: 34.04811 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.32
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6