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

• ChemBase编号: 484483
• 分子式: C10H12N6
• 平均质量: 216.24248
• 单一同位素质量: 216.11234441
• SMILES: c12nc(c3n(nc(c3)C)C)[nH]c1cnn2C
• Canonical SMILES: Cc1nn(c(c1)c1[nH]c2c(n1)n(nc2)C)C
• InChI: InChI=1S/C10H12N6/c1-6-4-8(15(2)14-6)9-12-7-5-11-16(3)10(7)13-9/h4-5H,1-3H3,(H,12,13)
• InChIKey: VUQLAVAMNLTLQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.767266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19297867
• LogD (pH = 7.4): 0.18628559
• Log P: 0.20237851
• 摩尔折射率: 92.548 cm^3
• 极化性: 23.146582 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -1.88
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 1