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

• ChemBase编号: 626715
• 分子式: C17H18N6
• 平均质量: 306.36502
• 单一同位素质量: 306.15929461
• SMILES: c12nc(c3c(n(nc3C)c3ccccc3)C)[nH]c1cnn2CC
• Canonical SMILES: CCn1ncc2c1nc([nH]2)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C17H18N6/c1-4-22-17-14(10-18-22)19-16(20-17)15-11(2)21-23(12(15)3)13-8-6-5-7-9-13/h5-10H,4H2,1-3H3,(H,19,20)
• InChIKey: ZBDFDICJUAOPGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.798549
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4847126
• LogD (pH = 7.4): 2.4816647
• Log P: 2.496705
• 摩尔折射率: 112.0271 cm^3
• 极化性: 35.28832 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: 3.21
• LOG S: -4.18
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3