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

• ChemBase编号: 863811
• 分子式: C21H18N6
• 平均质量: 354.40782
• 单一同位素质量: 354.15929461
• SMILES: c12c(nc([nH]2)c2cc(Cn3nccc3)ccc2)n(nc1c1ccccc1)C
• Canonical SMILES: Cn1nc(c2c1nc([nH]2)c1cccc(c1)Cn1cccn1)c1ccccc1
• InChI: InChI=1S/C21H18N6/c1-26-21-19(18(25-26)16-8-3-2-4-9-16)23-20(24-21)17-10-5-7-15(13-17)14-27-12-6-11-22-27/h2-13H,14H2,1H3,(H,23,24)
• InChIKey: AEJMRDICRFRUMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.820613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8818624
• LogD (pH = 7.4): 3.894043
• Log P: 3.908556
• 摩尔折射率: 137.4558 cm^3
• 极化性: 42.000538 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.63
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5