6-chloro-3-fluoro-N-methyl-N-[1-(pyridin-3-yl)pentyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 743135
• 分子式: C19H20ClFN4O
• 平均质量: 374.8397032
• 单一同位素质量: 374.13096718
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)F)C(=O)N(C(c1cnccc1)CCCC)C
• Canonical SMILES: CCCCC(N(C(=O)c1nc2n(c1F)cc(cc2)Cl)C)c1cccnc1
• InChI: InChI=1S/C19H20ClFN4O/c1-3-4-7-15(13-6-5-10-22-11-13)24(2)19(26)17-18(21)25-12-14(20)8-9-16(25)23-17/h5-6,8-12,15H,3-4,7H2,1-2H3
• InChIKey: ONDSXZXSXKFBDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-fluoro-N-methyl-N-[1-(pyridin-3-yl)pentyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-3-fluoro-N-methyl-N-[1-(pyridin-3-yl)pentyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-3-fluoro-N-methyl-N-(1-pyridin-3-ylpentyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.345274
• LogD (pH = 7.4): 3.4129844
• Log P: 3.4139383
• 摩尔折射率: 100.0124 cm^3
• 极化性: 37.450325 Å^3
• 极化表面积: 50.5 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: 0
• Log P: 2.73
• LOG S: -2.96
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 6