1-carbamimidamido-N-[2-chloro-5-(trifluoromethyl)phenyl]methanimidamide

• ChemBase编号: 6090
• 分子式: C9H9ClF3N5
• 平均质量: 279.6494696
• 单一同位素质量: 279.04985765
• SMILES: c1(ccc(c(c1)NC(=N)NC(=N)N)Cl)C(F)(F)F
• Canonical SMILES: N=C(Nc1cc(ccc1Cl)C(F)(F)F)NC(=N)N
• InChI: InChI=1S/C9H9ClF3N5/c10-5-2-1-4(9(11,12)13)3-6(5)17-8(16)18-7(14)15/h1-3H,(H6,14,15,16,17,18)
• InChIKey: IGFTZEOFHWPCDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-carbamimidamido-N-[2-chloro-5-(trifluoromethyl)phenyl]methanimidamide
• IUPAC传统名: 1-carbamimidamido-N-[2-chloro-5-(trifluoromethyl)phenyl]methanimidamide
• 别名: N-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide

登记号

• PubChem SID: 99444949; 160969515
• PubChem CID: 425841

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -1.9115595
• LogD (pH = 7.4): -0.13413307
• Log P: 2.2079563
• 摩尔折射率: 83.6849 cm^3
• 极化性: 22.128849 Å^3
• 极化表面积: 97.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.17
• LOG S: -4.06
• 溶解度: 2.46e-02 g/l

详细说明

DrugBank - DB08478

Drug information: experimental