2-(4-fluorophenyl)-N-(5-hydroxypentyl)imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 465912
• 分子式: C19H20FN3O2
• 平均质量: 341.3794032
• 单一同位素质量: 341.15395512
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCCCCCO
• Canonical SMILES: OCCCCCNC(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C19H20FN3O2/c20-16-7-4-14(5-8-16)17-13-23-12-15(6-9-18(23)22-17)19(25)21-10-2-1-3-11-24/h4-9,12-13,24H,1-3,10-11H2,(H,21,25)
• InChIKey: HHHYNPUWWNLTBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-(5-hydroxypentyl)imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-(5-hydroxypentyl)imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-(4-fluorophenyl)-N-(5-hydroxypentyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.244192
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1493118
• LogD (pH = 7.4): 2.3383508
• Log P: 2.3414326
• 摩尔折射率: 95.2954 cm^3
• 极化性: 36.54481 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.32
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 7