5-{1-[(3-chlorophenyl)methyl]-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1,2-dimethyl-1H-imidazole

• ChemBase编号: 445559
• 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(c(nc1)C)C)c(nn2Cc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)Cn1nc(c2c1nc([nH]2)c1cnc(n1C)C)C
• InChI: InChI=1S/C17H17ClN6/c1-10-15-17(21-16(20-15)14-8-19-11(2)23(14)3)24(22-10)9-12-5-4-6-13(18)7-12/h4-8H,9H2,1-3H3,(H,20,21)
• InChIKey: XBDJBTVBMCYNEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3-chlorophenyl)methyl]-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1,2-dimethyl-1H-imidazole
• IUPAC传统名: 5-{1-[(3-chlorophenyl)methyl]-3-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-1,2-dimethylimidazole
• 别名: 1-(3-chlorobenzyl)-5-(1,2-dimethyl-1H-imidazol-5-yl)-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.684715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7169994
• LogD (pH = 7.4): 2.289063
• Log P: 2.331307
• 摩尔折射率: 115.3542 cm^3
• 极化性: 36.369255 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: 3.64
• LOG S: -4.79
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3