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

• ChemBase编号: 854059
• 分子式: C16H15ClFN5OS
• 平均质量: 379.8396032
• 单一同位素质量: 379.06698703
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)F)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: Clc1ccc2n(c1)c(F)c(n2)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C16H15ClFN5OS/c17-10-3-4-12-21-13(14(18)23(12)8-10)15(24)19-7-11-9-25-16(20-11)22-5-1-2-6-22/h3-4,8-9H,1-2,5-7H2,(H,19,24)
• InChIKey: QFNXZDKVUZJBMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.38909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.517608
• LogD (pH = 7.4): 2.5180109
• Log P: 2.518056
• 摩尔折射率: 95.2569 cm^3
• 极化性: 34.83906 Å^3
• 极化表面积: 62.53 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: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.28
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4