4-(2,3,4-trifluorophenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 59986
• 分子式: C12H10F3N3
• 平均质量: 253.2231096
• 单一同位素质量: 253.082682
• SMILES: c12C(c3c(c(c(cc3)F)F)F)NCCc1nc[nH]2
• Canonical SMILES: Fc1ccc(c(c1F)F)C1NCCc2c1[nH]cn2
• InChI: InChI=1S/C12H10F3N3/c13-7-2-1-6(9(14)10(7)15)11-12-8(3-4-16-11)17-5-18-12/h1-2,5,11,16H,3-4H2,(H,17,18)
• InChIKey: APFJSIGNFYINTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3,4-trifluorophenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-(2,3,4-trifluorophenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-(2,3,4-Trifluorophenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

登记号

• MDL号: MFCD09996855
• PubChem SID: 162064749
• PubChem CID: 42648460

理论计算性质

• Acid pKa: 13.557709
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.23158205
• LogD (pH = 7.4): 1.5119014
• Log P: 1.6151837
• 摩尔折射率: 59.8021 cm^3
• 极化性: 22.142128 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false