4-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 717978
• 分子式: C17H18FN5O2
• 平均质量: 343.3555232
• 单一同位素质量: 343.14445306
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C17H18FN5O2/c18-16-15(20-14-5-1-2-9-23(14)16)17(24)21-7-4-10-25-13(11-21)12-22-8-3-6-19-22/h1-3,5-6,8-9,13H,4,7,10-12H2
• InChIKey: XEDYROCACUTWSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 3-fluoro-2-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6054642
• LogD (pH = 7.4): 0.605663
• Log P: 0.60566556
• 摩尔折射率: 101.2096 cm^3
• 极化性: 33.298847 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.15
• LOG S: -2.89
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 3