2-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}-4-(trifluoromethoxy)benzen-1-olate

• ChemBase编号: 3256
• 分子式: C15H11F3N4O2
• 平均质量: 336.2686496
• 单一同位素质量: 336.08341027
• SMILES: c1(ccc2c(c1)nc([nH]2)c1cc(OC(F)(F)F)ccc1[O-])C(=[NH2+])N
• Canonical SMILES: [O-]c1ccc(cc1c1nc2c([nH]1)ccc(c2)C(=[NH2+])N)OC(F)(F)F
• InChI: InChI=1S/C15H11F3N4O2/c16-15(17,18)24-8-2-4-12(23)9(6-8)14-21-10-3-1-7(13(19)20)5-11(10)22-14/h1-6,23H,(H3,19,20)(H,21,22)
• InChIKey: PJUALJXOBAXGBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}-4-(trifluoromethoxy)benzen-1-olate
• IUPAC传统名: 2-{5-[amino(iminio)methyl]-1H-1,3-benzodiazol-2-yl}-4-(trifluoromethoxy)benzenolate
• 别名: CRA_9785

登记号

• PubChem SID: 46507943; 160966698
• PubChem CID: 22556917

理论计算性质

JChem

• Acid pKa: 8.770726
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.93356264
• LogD (pH = 7.4): 1.7151054
• Log P: 2.9166358
• 摩尔折射率: 108.1441 cm^3
• 极化性: 30.952589 Å^3
• 极化表面积: 112.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.32
• LOG S: -4.35
• 溶解度: 1.76e-02 g/l

详细说明

DrugBank - DB03595

Drug information: experimental