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

• ChemBase编号: 457201
• 分子式: C17H16Cl2N6
• 平均质量: 375.25514
• 单一同位素质量: 374.0813499
• SMILES: c12c([nH]c(n1)c1c(n(nc1C)C)Cl)c(nn2Cc1c(Cl)cccc1)C
• Canonical SMILES: Clc1ccccc1Cn1nc(c2c1nc([nH]2)c1c(C)nn(c1Cl)C)C
• InChI: InChI=1S/C17H16Cl2N6/c1-9-13(15(19)24(3)22-9)16-20-14-10(2)23-25(17(14)21-16)8-11-6-4-5-7-12(11)18/h4-7H,8H2,1-3H3,(H,20,21)
• InChIKey: SGODEQXHBSBOOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.369796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0536842
• LogD (pH = 7.4): 3.02267
• Log P: 3.0613208
• 摩尔折射率: 131.4853 cm^3
• 极化性: 38.30955 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: 4.05
• LOG S: -5.4
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3