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

• ChemBase编号: 346759
• 分子式: C16H16N6
• 平均质量: 292.33844
• 单一同位素质量: 292.14364454
• SMILES: c12nc(c3cn(nc3)C)[nH]c2cnn1C(c1ccccc1)C
• Canonical SMILES: Cn1ncc(c1)c1[nH]c2c(n1)n(nc2)C(c1ccccc1)C
• InChI: InChI=1S/C16H16N6/c1-11(12-6-4-3-5-7-12)22-16-14(9-18-22)19-15(20-16)13-8-17-21(2)10-13/h3-11H,1-2H3,(H,19,20)
• InChIKey: XDHRBIWREVWRBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.793276
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.281017
• LogD (pH = 7.4): 2.2768493
• Log P: 2.2920554
• 摩尔折射率: 117.1104 cm^3
• 极化性: 32.832825 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: 2.88
• LOG S: -3.79
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3