6-chloro-3-fluoro-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 520532
• 分子式: C14H13ClFN5OS
• 平均质量: 353.8023232
• 单一同位素质量: 353.05133696
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)F)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: Clc1ccc2n(c1)c(F)c(n2)C(=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C14H13ClFN5OS/c1-7(2)11-9(23-20-19-11)5-17-14(22)12-13(16)21-6-8(15)3-4-10(21)18-12/h3-4,6-7H,5H2,1-2H3,(H,17,22)
• InChIKey: ODFWHYKHISRHIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-fluoro-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-3-fluoro-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-3-fluoro-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.306761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6756988
• LogD (pH = 7.4): 2.6757207
• Log P: 2.6757693
• 摩尔折射率: 87.0028 cm^3
• 极化性: 31.703882 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.28
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4