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

• ChemBase编号: 737267
• 分子式: C17H17FN6
• 平均质量: 324.3554832
• 单一同位素质量: 324.14987279
• SMILES: c12c([nH]c(n1)c1c(n3nccc3)ccc(c1)F)c(nn2C(C)C)C
• Canonical SMILES: Fc1ccc(c(c1)c1[nH]c2c(n1)n(nc2C)C(C)C)n1cccn1
• InChI: InChI=1S/C17H17FN6/c1-10(2)24-17-15(11(3)22-24)20-16(21-17)13-9-12(18)5-6-14(13)23-8-4-7-19-23/h4-10H,1-3H3,(H,20,21)
• InChIKey: IKYLKPDRQONYHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.921467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8385952
• LogD (pH = 7.4): 2.844913
• Log P: 2.8564208
• 摩尔折射率: 111.5126 cm^3
• 极化性: 34.98981 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: 4.07
• LOG S: -5.04
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3