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

• ChemBase编号: 555861
• 分子式: C17H15ClN6
• 平均质量: 338.7942
• 单一同位素质量: 338.10467219
• SMILES: c12c(nc([nH]2)c2cn(nc2)c2c(Cl)cccc2)n(nc1C1CC1)C
• Canonical SMILES: Clc1ccccc1n1ncc(c1)c1[nH]c2c(n1)n(nc2C1CC1)C
• InChI: InChI=1S/C17H15ClN6/c1-23-17-15(14(22-23)10-6-7-10)20-16(21-17)11-8-19-24(9-11)13-5-3-2-4-12(13)18/h2-5,8-10H,6-7H2,1H3,(H,20,21)
• InChIKey: KDNRTQZILACTNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.617486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3113582
• LogD (pH = 7.4): 3.301675
• Log P: 3.3241768
• 摩尔折射率: 114.3328 cm^3
• 极化性: 36.492138 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: 4.26
• LOG S: -5.31
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3