3-imino-4-[(E)-2-[3-(trifluoromethyl)phenyl]diazen-1-yl]-3H-pyrazol-5-amine

• ChemBase编号: 6269
• 分子式: C10H7F3N6
• 平均质量: 268.1979896
• 单一同位素质量: 268.06842891
• SMILES: FC(F)(F)c1cccc(c1)/N=N/C1=C(N=NC1=N)N
• Canonical SMILES: NC1=C(/N=N/c2cccc(c2)C(F)(F)F)C(=N)N=N1
• InChI: InChI=1S/C10H7F3N6/c11-10(12,13)5-2-1-3-6(4-5)16-17-7-8(14)18-19-9(7)15/h1-4,14H,15H2/b14-8?,17-16+
• InChIKey: SNTJRGVKGCPNBK-KGQVPBNKSA-N

名称和登记号

名称

• IUPAC标准名: 3-imino-4-[(E)-2-[3-(trifluoromethyl)phenyl]diazen-1-yl]-3H-pyrazol-5-amine
• IUPAC传统名: 5-imino-4-[(E)-2-[3-(trifluoromethyl)phenyl]diazen-1-yl]pyrazol-3-amine
• 别名: 5-IMINO-4-(3-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YLAMINE

登记号

• PubChem SID: 162103427
• PubChem CID: 11840988

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0170424
• LogD (pH = 7.4): 2.0170531
• Log P: 2.0170531
• 摩尔折射率: 83.4997 cm^3
• 极化性: 21.4398 Å^3
• 极化表面积: 99.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.97
• LOG S: -4.3
• 溶解度: 1.34e-02 g/l

详细说明

DrugBank - DB08666

Drug information: experimental