6-chloro-3-fluoro-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 831973
• 分子式: C17H19ClFN5O
• 平均质量: 363.8170632
• 单一同位素质量: 363.12621615
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)F)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: Clc1ccc2n(c1)c(F)c(n2)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C17H19ClFN5O/c1-17(2,3)12(9-23-7-6-20-10-23)21-16(25)14-15(19)24-8-11(18)4-5-13(24)22-14/h4-8,10,12H,9H2,1-3H3,(H,21,25)
• InChIKey: HINYDVHFGFBWPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-fluoro-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-3-fluoro-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-3-fluoro-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.676404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9127085
• LogD (pH = 7.4): 2.377128
• Log P: 2.4442248
• 摩尔折射率: 94.2682 cm^3
• 极化性: 35.21714 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.89
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5