5-chloro-1,3-dimethyl-4-{3-methyl-1-phenyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1H-pyrazole

• ChemBase编号: 331570
• 分子式: C16H15ClN6
• 平均质量: 326.7835
• 单一同位素质量: 326.10467219
• SMILES: c12c([nH]c(n1)c1c(n(nc1C)C)Cl)c(nn2c1ccccc1)C
• Canonical SMILES: Cc1nn(c(c1c1[nH]c2c(n1)n(nc2C)c1ccccc1)Cl)C
• InChI: InChI=1S/C16H15ClN6/c1-9-12(14(17)22(3)20-9)15-18-13-10(2)21-23(16(13)19-15)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,18,19)
• InChIKey: CBBCAJJEZNSLSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.267566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3858764
• LogD (pH = 7.4): 2.3426204
• Log P: 2.3907614
• 摩尔折射率: 111.5262 cm^3
• 极化性: 35.338783 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: 3.51
• LOG S: -4.58
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 2