6-chloro-3-fluoro-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}imidazo[1,2-a]pyridine

• ChemBase编号: 662921
• 分子式: C14H11ClFN5O
• 平均质量: 319.7214432
• 单一同位素质量: 319.0636159
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)F)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: Clc1ccc2n(c1)c(F)c(n2)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H11ClFN5O/c15-8-1-2-11-19-12(13(16)21(11)5-8)14(22)20-4-3-9-10(6-20)18-7-17-9/h1-2,5,7H,3-4,6H2,(H,17,18)
• InChIKey: FQBAPWPURORVSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-fluoro-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}imidazo[1,2-a]pyridine
• IUPAC传统名: 6-chloro-3-fluoro-2-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}imidazo[1,2-a]pyridine
• 别名: 5-[(6-chloro-3-fluoroimidazo[1,2-a]pyridin-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.03366995
• LogD (pH = 7.4): 0.4809034
• Log P: 0.49756607
• 摩尔折射率: 79.7546 cm^3
• 极化性: 29.036861 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.85
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 1