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

• ChemBase编号: 323878
• 分子式: C14H11ClN6
• 平均质量: 298.73034
• 单一同位素质量: 298.07337206
• SMILES: c12nc(c3cn(nc3)c3ccc(cc3)Cl)[nH]c1cnn2C
• Canonical SMILES: Clc1ccc(cc1)n1ncc(c1)c1[nH]c2c(n1)n(nc2)C
• InChI: InChI=1S/C14H11ClN6/c1-20-14-12(7-16-20)18-13(19-14)9-6-17-21(8-9)11-4-2-10(15)3-5-11/h2-8H,1H3,(H,18,19)
• InChIKey: YEZKOVXCJWUQOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.802083
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4004064
• LogD (pH = 7.4): 2.3980799
• Log P: 2.4130104
• 摩尔折射率: 102.3421 cm^3
• 极化性: 31.750984 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.41
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4