N-(2,2,2-trifluoroethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 651942
• 分子式: C9H11F3N4O
• 平均质量: 248.2050496
• 单一同位素质量: 248.08849565
• SMILES: c12C(C(=O)NCC(F)(F)F)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCC(F)(F)F
• InChI: InChI=1S/C9H11F3N4O/c10-9(11,12)3-14-8(17)7-6-5(1-2-13-7)15-4-16-6/h4,7,13H,1-3H2,(H,14,17)(H,15,16)
• InChIKey: UCWVDZMKWWETFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2,2-trifluoroethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-(2,2,2-trifluoroethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.262588
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.6474935
• LogD (pH = 7.4): -0.51672184
• Log P: -0.4080676
• 摩尔折射率: 53.1852 cm^3
• 极化性: 19.67191 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -1.15
• LOG S: -1.34
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3