3-fluoro-N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 632031
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• Canonical SMILES: CC(N(C(=O)c1nc2n(c1F)cccc2)C)c1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C20H18FN5O/c1-13(15-12-16(24-23-15)14-8-4-3-5-9-14)25(2)20(27)18-19(21)26-11-7-6-10-17(26)22-18/h3-13H,1-2H3,(H,23,24)
• InChIKey: NNBZDBLQUORLNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.472831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7208622
• LogD (pH = 7.4): 2.7209408
• Log P: 2.720978
• 摩尔折射率: 101.8925 cm^3
• 极化性: 38.64094 Å^3
• 极化表面积: 66.29 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: 1.99
• LOG S: -3.55
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4