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

• ChemBase编号: 841727
• 分子式: C15H14N6
• 平均质量: 278.31186
• 单一同位素质量: 278.12799448
• SMILES: c12c([nH]c(n1)c1cn(nc1)C)c(nn2c1ccccc1)C
• Canonical SMILES: Cn1ncc(c1)c1[nH]c2c(n1)n(nc2C)c1ccccc1
• InChI: InChI=1S/C15H14N6/c1-10-13-15(21(19-10)12-6-4-3-5-7-12)18-14(17-13)11-8-16-20(2)9-11/h3-9H,1-2H3,(H,17,18)
• InChIKey: IAQDYLRILABJSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.578417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9329115
• LogD (pH = 7.4): 1.915876
• Log P: 1.9403359
• 摩尔折射率: 102.1288 cm^3
• 极化性: 31.678919 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: 3.01
• LOG S: -3.8
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 2