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

• ChemBase编号: 429542
• 分子式: C17H18N6
• 平均质量: 306.36502
• 单一同位素质量: 306.15929461
• SMILES: c12c([nH]c(n1)c1n(cnc1)C)c(nn2Cc1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)Cn1nc(c2c1nc([nH]2)c1cncn1C)C
• InChI: InChI=1S/C17H18N6/c1-11-5-4-6-13(7-11)9-23-17-15(12(2)21-23)19-16(20-17)14-8-18-10-22(14)3/h4-8,10H,9H2,1-3H3,(H,19,20)
• InChIKey: QSDOZJKVSRJOCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.604004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8589989
• LogD (pH = 7.4): 2.0885313
• Log P: 2.117619
• 摩尔折射率: 111.1499 cm^3
• 极化性: 34.517067 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: 3.15
• LOG S: -4.13
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3