1-(3,5-dimethyl-2-{1-propyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)-1H-pyrazole

• ChemBase编号: 438038
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c12nc(c3c(n4nccc4)cc(cc3C)C)[nH]c1cnn2CCC
• Canonical SMILES: CCCn1ncc2c1nc([nH]2)c1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C18H20N6/c1-4-7-24-18-14(11-20-24)21-17(22-18)16-13(3)9-12(2)10-15(16)23-8-5-6-19-23/h5-6,8-11H,4,7H2,1-3H3,(H,21,22)
• InChIKey: BFFUFGNMAPQFMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-2-{1-propyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)-1H-pyrazole
• IUPAC传统名: 1-(3,5-dimethyl-2-{1-propyl-4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)pyrazole
• 别名: 5-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1-propyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.193073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6923413
• LogD (pH = 7.4): 3.7087622
• Log P: 3.715139
• 摩尔折射率: 116.8923 cm^3
• 极化性: 37.130547 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.46
• LOG S: -5.34
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4