2-(4-fluorophenyl)-N-(1H-imidazol-2-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 752776
• 分子式: C18H14FN5O
• 平均质量: 335.3350632
• 单一同位素质量: 335.11823831
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCc1ncc[nH]1
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C18H14FN5O/c19-14-4-1-12(2-5-14)15-11-24-10-13(3-6-17(24)23-15)18(25)22-9-16-20-7-8-21-16/h1-8,10-11H,9H2,(H,20,21)(H,22,25)
• InChIKey: TYDJTGMWDAXSPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-(1H-imidazol-2-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-(1H-imidazol-2-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-(4-fluorophenyl)-N-(1H-imidazol-2-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.600866
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8644278
• LogD (pH = 7.4): 1.660729
• Log P: 1.688813
• 摩尔折射率: 91.7865 cm^3
• 极化性: 34.970284 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 1.34
• LOG S: -2.79
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4