[amino(3-chloropyrazin-2-yl)methylidene]amino 3-(trifluoromethyl)benzoate

• ChemBase编号: 95923
• 分子式: C13H8ClF3N4O2
• 平均质量: 344.6764296
• 单一同位素质量: 344.02878786
• SMILES: N(=C(\c1c(nccn1)Cl)/N)/OC(=O)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)O/N=C(/c1nccnc1Cl)\N
• InChI: InChI=1S/C13H8ClF3N4O2/c14-10-9(19-4-5-20-10)11(18)21-23-12(22)7-2-1-3-8(6-7)13(15,16)17/h1-6H,(H2,18,21)
• InChIKey: XIQUNKZIOJIDBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [amino(3-chloropyrazin-2-yl)methylidene]amino 3-(trifluoromethyl)benzoate
• IUPAC传统名: [amino(3-chloropyrazin-2-yl)methylidene]amino 3-(trifluoromethyl)benzoate
• 别名: O2-[3-(trifluoromethyl)benzoyl]-3-chloropyrazine-2-carbohydroximamide

登记号

• MDL号: MFCD00097487
• PubChem SID: 162082572
• PubChem CID: 9582300

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7401757
• LogD (pH = 7.4): 2.7401757
• Log P: 2.7401757
• 摩尔折射率: 76.0562 cm^3
• 极化性: 27.767412 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true