2-(4-fluorophenyl)-N-[3-(methylsulfanyl)propyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 486595
• 分子式: C18H18FN3OS
• 平均质量: 343.4184232
• 单一同位素质量: 343.11546143
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C18H18FN3OS/c1-24-10-2-9-20-18(23)14-5-8-17-21-16(12-22(17)11-14)13-3-6-15(19)7-4-13/h3-8,11-12H,2,9-10H2,1H3,(H,20,23)
• InChIKey: MCULFCXVBNCURE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[3-(methylsulfanyl)propyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[3-(methylsulfanyl)propyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-(4-fluorophenyl)-N-[3-(methylthio)propyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.19

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.243784
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8257625
• LogD (pH = 7.4): 3.0147982
• Log P: 3.0178797
• 摩尔折射率: 96.7294 cm^3
• 极化性: 37.141125 Å^3
• 极化表面积: 46.4 Å^2