1-methyl-4-[1-methyl-3-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-3-phenyl-1H-pyrazole

• ChemBase编号: 720191
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c12c(nc(c3c(nn(c3)C)c3ccccc3)[nH]1)n(nc2C(C)C)C
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)c1[nH]c2c(n1)n(nc2C(C)C)C
• InChI: InChI=1S/C18H20N6/c1-11(2)14-16-18(24(4)22-14)20-17(19-16)13-10-23(3)21-15(13)12-8-6-5-7-9-12/h5-11H,1-4H3,(H,19,20)
• InChIKey: TWBRURRRXDHDFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.509876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5481641
• LogD (pH = 7.4): 3.5304773
• Log P: 3.5589752
• 摩尔折射率: 126.6361 cm^3
• 极化性: 37.835484 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: 3.5
• LOG S: -4.53
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3