N-{[3-(trifluoromethoxy)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 532128
• 分子式: C15H15F3N4O2
• 平均质量: 340.3004096
• 单一同位素质量: 340.1147104
• SMILES: c12C(C(=O)NCc3cc(OC(F)(F)F)ccc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C15H15F3N4O2/c16-15(17,18)24-10-3-1-2-9(6-10)7-20-14(23)13-12-11(4-5-19-13)21-8-22-12/h1-3,6,8,13,19H,4-5,7H2,(H,20,23)(H,21,22)
• InChIKey: UQGTVEQFSYQZLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(trifluoromethoxy)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{[3-(trifluoromethoxy)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[3-(trifluoromethoxy)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.716402
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5533135
• LogD (pH = 7.4): 1.6924772
• Log P: 1.7924209
• 摩尔折射率: 75.418 cm^3
• 极化性: 29.771275 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.36
• LOG S: -1.99
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5