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

• ChemBase编号: 764098
• 分子式: C16H15ClN6
• 平均质量: 326.7835
• 单一同位素质量: 326.10467219
• SMILES: c12c([nH]c(n1)c1cn(nc1)C)c(nn2Cc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)Cn1nc(c2c1nc([nH]2)c1cnn(c1)C)C
• InChI: InChI=1S/C16H15ClN6/c1-10-14-16(20-15(19-14)12-7-18-22(2)9-12)23(21-10)8-11-4-3-5-13(17)6-11/h3-7,9H,8H2,1-2H3,(H,19,20)
• InChIKey: KROAWWKTNXNWDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.680698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5986133
• LogD (pH = 7.4): 2.591341
• Log P: 2.6108952
• 摩尔折射率: 122.0879 cm^3
• 极化性: 34.60911 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: 3.56
• LOG S: -4.62
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3