1,5-dimethyl-4-[3-methyl-1-(2-methylphenyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazole

• ChemBase编号: 822694
• 分子式: C17H18N6
• 平均质量: 306.36502
• 单一同位素质量: 306.15929461
• SMILES: c12c([nH]c(n2)c2c(n(nc2)C)C)c(nn1c1c(C)cccc1)C
• Canonical SMILES: Cc1n(C)ncc1c1nc2c([nH]1)c(nn2c1ccccc1C)C
• InChI: InChI=1S/C17H18N6/c1-10-7-5-6-8-14(10)23-17-15(11(2)21-23)19-16(20-17)13-9-18-22(4)12(13)3/h5-9H,1-4H3,(H,19,20)
• InChIKey: CAIMFUKRODMLJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.619097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6456478
• LogD (pH = 7.4): 2.6309638
• Log P: 2.6533186
• 摩尔折射率: 112.3197 cm^3
• 极化性: 35.20811 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: 3.48
• LOG S: -4.41
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 2