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

• ChemBase编号: 598949
• 分子式: C12H16N6
• 平均质量: 244.29564
• 单一同位素质量: 244.14364454
• SMILES: c12c([nH]c(n1)c1n(cnc1)C)c(nn2C(C)C)C
• Canonical SMILES: Cn1cncc1c1[nH]c2c(n1)n(nc2C)C(C)C
• InChI: InChI=1S/C12H16N6/c1-7(2)18-12-10(8(3)16-18)14-11(15-12)9-5-13-6-17(9)4/h5-7H,1-4H3,(H,14,15)
• InChIKey: VOWJTIWQJAOCLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.607743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39438453
• LogD (pH = 7.4): 0.6242083
• Log P: 0.65310746
• 摩尔折射率: 90.6635 cm^3
• 极化性: 26.834618 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.46
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 2