1,5-dimethyl-4-{1-methyl-3-phenyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1H-pyrazole

• ChemBase编号: 431988
• 分子式: C16H16N6
• 平均质量: 292.33844
• 单一同位素质量: 292.14364454
• SMILES: c12c(nc(c3c(n(nc3)C)C)[nH]2)n(nc1c1ccccc1)C
• Canonical SMILES: Cn1ncc(c1C)c1[nH]c2c(n1)n(nc2c1ccccc1)C
• InChI: InChI=1S/C16H16N6/c1-10-12(9-17-21(10)2)15-18-14-13(11-7-5-4-6-8-11)20-22(3)16(14)19-15/h4-9H,1-3H3,(H,18,19)
• InChIKey: STTUXEHRAXPHQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.361883
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.372073
• LogD (pH = 7.4): 2.3442736
• Log P: 2.3836443
• 摩尔折射率: 117.9929 cm^3
• 极化性: 34.14286 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: 2.87
• LOG S: -3.79
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5