2-(4-fluorophenyl)-N-{[1-(methoxymethyl)cyclopentyl]methyl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 629997
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)CNC(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C22H24FN3O2/c1-28-15-22(10-2-3-11-22)14-24-21(27)17-6-9-20-25-19(13-26(20)12-17)16-4-7-18(23)8-5-16/h4-9,12-13H,2-3,10-11,14-15H2,1H3,(H,24,27)
• InChIKey: CJUCBQGBSUOEBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-{[1-(methoxymethyl)cyclopentyl]methyl}imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-{[1-(methoxymethyl)cyclopentyl]methyl}imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-(4-fluorophenyl)-N-{[1-(methoxymethyl)cyclopentyl]methyl}imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.23533
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2276728
• LogD (pH = 7.4): 3.416634
• Log P: 3.4197142
• 摩尔折射率: 106.9601 cm^3
• 极化性: 41.411705 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.79
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6