3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 591593
• 分子式: C14H10F3N5
• 平均质量: 305.2579096
• 单一同位素质量: 305.08883001
• SMILES: n1[nH]c2c(c1/C=C/c1ccc(C(F)(F)F)cc1)c(ncn2)N
• Canonical SMILES: Nc1ncnc2c1c(/C=C/c1ccc(cc1)C(F)(F)F)n[nH]2
• InChI: InChI=1S/C14H10F3N5/c15-14(16,17)9-4-1-8(2-5-9)3-6-10-11-12(18)19-7-20-13(11)22-21-10/h1-7H,(H3,18,19,20,21,22)/b6-3+
• InChIKey: XXIRSIFGGPVGQS-ZZXKWVIFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 3-{(E)-2-[4-(trifluoromethyl)phenyl]vinyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.532358
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9972873
• LogD (pH = 7.4): 2.7947667
• Log P: 2.9571416
• 摩尔折射率: 78.6853 cm^3
• 极化性: 27.57431 Å^3
• 极化表面积: 80.48 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: 2
• Log P: 2.98
• LOG S: -3.97
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3