N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 831841
• 分子式: C15H14F4N4O
• 平均质量: 342.2914728
• 单一同位素质量: 342.11037397
• SMILES: c12C(C(=O)NCc3c(cc(C(F)(F)F)cc3)F)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C15H14F4N4O/c16-10-5-9(15(17,18)19)2-1-8(10)6-21-14(24)13-12-11(3-4-20-13)22-7-23-12/h1-2,5,7,13,20H,3-4,6H2,(H,21,24)(H,22,23)
• InChIKey: RYPYSEYONGVCLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[2-fluoro-4-(trifluoromethyl)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.833795
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.14275146
• LogD (pH = 7.4): 1.2818466
• Log P: 1.3818597
• 摩尔折射率: 78.5378 cm^3
• 极化性: 28.832 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.13
• LOG S: -2.9
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4