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

• ChemBase编号: 342964
• 分子式: C17H18N6
• 平均质量: 306.36502
• 单一同位素质量: 306.15929461
• SMILES: c12c([nH]c(n1)c1n(nc(c1)C)C)c(nn2Cc1ccccc1)C
• Canonical SMILES: Cc1nn(c(c1)c1[nH]c2c(n1)n(nc2C)Cc1ccccc1)C
• InChI: InChI=1S/C17H18N6/c1-11-9-14(22(3)20-11)16-18-15-12(2)21-23(17(15)19-16)10-13-7-5-4-6-8-13/h4-9H,10H2,1-3H3,(H,18,19)
• InChIKey: GTBZADLZOICCNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.628744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0492294
• LogD (pH = 7.4): 2.0363235
• Log P: 2.0582218
• 摩尔折射率: 121.7521 cm^3
• 极化性: 34.50781 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.27
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3