3-({5-[(E)-2-(4-fluorophenyl)ethenyl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}methyl)pyridine

• ChemBase编号: 704836
• 分子式: C18H14FN5
• 平均质量: 319.3356632
• 单一同位素质量: 319.12332369
• SMILES: c12c([nH]c(n2)/C=C/c2ccc(F)cc2)cnn1Cc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/c1[nH]c2c(n1)n(nc2)Cc1cccnc1
• InChI: InChI=1S/C18H14FN5/c19-15-6-3-13(4-7-15)5-8-17-22-16-11-21-24(18(16)23-17)12-14-2-1-9-20-10-14/h1-11H,12H2,(H,22,23)/b8-5+
• InChIKey: UEXYNWUHJIXOQF-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: 3-({5-[(E)-2-(4-fluorophenyl)ethenyl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({5-[(E)-2-(4-fluorophenyl)ethenyl]-4H-pyrazolo[3,4-d]imidazol-1-yl}methyl)pyridine
• 别名: 5-[(E)-2-(4-fluorophenyl)vinyl]-1-(3-pyridinylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.4527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7332473
• LogD (pH = 7.4): 2.9070213
• Log P: 2.9130762
• 摩尔折射率: 101.603 cm^3
• 极化性: 34.073635 Å^3
• 极化表面积: 59.39 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: 3.13
• LOG S: -2.9
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4