3-fluoro-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 507169
• 分子式: C16H18FN5O2
• 平均质量: 331.3448232
• 单一同位素质量: 331.14445306
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1nc2n(c1F)cccc2)Cc1cnn(c1)C
• InChI: InChI=1S/C16H18FN5O2/c1-20-10-12(9-18-20)11-21(7-8-24-2)16(23)14-15(17)22-6-4-3-5-13(22)19-14/h3-6,9-10H,7-8,11H2,1-2H3
• InChIKey: YOFKGHQBYBPYJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.58006334
• LogD (pH = 7.4): 0.580214
• Log P: 0.58021593
• 摩尔折射率: 99.1666 cm^3
• 极化性: 32.103157 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.59
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6