1-{2,4-dimethyl-6-[1-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}-1H-pyrazole

• ChemBase编号: 691608
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c12nc(c3c(n4nccc4)c(cc(c3)C)C)[nH]c1cnn2C(C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)c1nc2c([nH]1)cnn2C(C)C)n1cccn1
• InChI: InChI=1S/C18H20N6/c1-11(2)24-18-15(10-20-24)21-17(22-18)14-9-12(3)8-13(4)16(14)23-7-5-6-19-23/h5-11H,1-4H3,(H,21,22)
• InChIKey: FFOQHTDROHTRMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.132948
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5896845
• LogD (pH = 7.4): 3.601965
• Log P: 3.6091914
• 摩尔折射率: 116.7871 cm^3
• 极化性: 37.12995 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: 4.54
• LOG S: -5.41
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3