[amino(3-chloropyrazin-2-yl)methylidene]amino N-[4-(trifluoromethoxy)phenyl]carbamate

• ChemBase编号: 95924
• 分子式: C13H9ClF3N5O3
• 平均质量: 375.6904696
• 单一同位素质量: 375.03460151
• SMILES: N(=C(\c1nccnc1Cl)/N)/OC(=O)Nc1ccc(cc1)OC(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)OC(F)(F)F)O/N=C(/c1nccnc1Cl)\N
• InChI: InChI=1S/C13H9ClF3N5O3/c14-10-9(19-5-6-20-10)11(18)22-25-12(23)21-7-1-3-8(4-2-7)24-13(15,16)17/h1-6H,(H2,18,22)(H,21,23)
• InChIKey: SAEBXSJGBZGISQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [amino(3-chloropyrazin-2-yl)methylidene]amino N-[4-(trifluoromethoxy)phenyl]carbamate
• IUPAC传统名: [amino(3-chloropyrazin-2-yl)methylidene]amino N-[4-(trifluoromethoxy)phenyl]carbamate
• 别名: 3-chloro-N'-({[4-(trifluoromethoxy)anilino]carbonyl}oxy)pyrazine-2-carboximidamide

登记号

• MDL号: MFCD00179164
• PubChem SID: 162082573
• PubChem CID: 9582301

理论计算性质

• Acid pKa: 12.48444
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.1469634
• LogD (pH = 7.4): 3.14696
• Log P: 3.1469634
• 摩尔折射率: 77.6141 cm^3
• 极化性: 29.746447 Å^3
• 极化表面积: 111.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true