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

• ChemBase编号: 667107
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCC1(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1(CCCC1)CNC(=O)c1ccc2n(c1)ccn2
• InChI: InChI=1S/C20H20FN3O/c21-17-6-4-16(5-7-17)20(9-1-2-10-20)14-23-19(25)15-3-8-18-22-11-12-24(18)13-15/h3-8,11-13H,1-2,9-10,14H2,(H,23,25)
• InChIKey: OSWGTYMMCJMPBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.266116
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5255775
• LogD (pH = 7.4): 3.1331484
• Log P: 3.1580873
• 摩尔折射率: 95.765 cm^3
• 极化性: 35.68961 Å^3
• 极化表面积: 46.4 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: 2
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.79
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4