1-methyl-5-(2-phenylphenyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 436537
• 分子式: C17H14N4
• 平均质量: 274.31986
• 单一同位素质量: 274.12184647
• SMILES: c12nc([nH]c1cnn2C)c1c(c2ccccc2)cccc1
• Canonical SMILES: Cn1ncc2c1nc([nH]2)c1ccccc1c1ccccc1
• InChI: InChI=1S/C17H14N4/c1-21-17-15(11-18-21)19-16(20-17)14-10-6-5-9-13(14)12-7-3-2-4-8-12/h2-11H,1H3,(H,19,20)
• InChIKey: MVLBONMIQHJSIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(2-phenylphenyl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 1-methyl-5-(2-phenylphenyl)-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-(2-biphenylyl)-1-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.228824
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.34455
• LogD (pH = 7.4): 3.3644319
• Log P: 3.3703725
• 摩尔折射率: 104.3118 cm^3
• 极化性: 33.890663 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.45
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2