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

• ChemBase编号: 404686
• 分子式: C17H17ClN6
• 平均质量: 340.81008
• 单一同位素质量: 340.12032225
• SMILES: c12c([nH]c(n1)c1n(cnc1)CC)c(nn2Cc1ccc(Cl)cc1)C
• Canonical SMILES: CCn1cncc1c1[nH]c2c(n1)n(nc2C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H17ClN6/c1-3-23-10-19-8-14(23)16-20-15-11(2)22-24(17(15)21-16)9-12-4-6-13(18)7-5-12/h4-8,10H,3,9H2,1-2H3,(H,20,21)
• InChIKey: ZAOIPGQKINAUPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.599833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3143663
• LogD (pH = 7.4): 2.536078
• Log P: 2.5650501
• 摩尔折射率: 115.6621 cm^3
• 极化性: 36.44705 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: 3.9
• LOG S: -5.01
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4