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

• ChemBase编号: 751393
• 分子式: C16H15ClN6
• 平均质量: 326.7835
• 单一同位素质量: 326.10467219
• SMILES: c12c(nc(c3c(n(nc3C)C)Cl)[nH]2)n(nc1c1ccccc1)C
• Canonical SMILES: Cc1nn(c(c1c1[nH]c2c(n1)n(nc2c1ccccc1)C)Cl)C
• InChI: InChI=1S/C16H15ClN6/c1-9-11(14(17)22(2)20-9)15-18-13-12(10-7-5-4-6-8-10)21-23(3)16(13)19-15/h4-8H,1-3H3,(H,18,19)
• InChIKey: PAHHPTRMKSQQRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.6270494
• LogD (pH = 7.4): 2.5520306
• Log P: 2.6345084
• 摩尔折射率: 122.2406 cm^3
• 极化性: 36.023888 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
• Acid pKa: 8.010408
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 3.4
• LOG S: -4.49
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3