3-fluoro-5-methyl-N-[4-(1H-pyrazol-1-yl)butan-2-yl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 865661
• 分子式: C16H18FN5O
• 平均质量: 315.3454232
• 单一同位素质量: 315.14953844
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)NC(CCn1nccc1)C
• Canonical SMILES: CC(NC(=O)c1nc2n(c1F)c(C)ccc2)CCn1cccn1
• InChI: InChI=1S/C16H18FN5O/c1-11(7-10-21-9-4-8-18-21)19-16(23)14-15(17)22-12(2)5-3-6-13(22)20-14/h3-6,8-9,11H,7,10H2,1-2H3,(H,19,23)
• InChIKey: ROWVBELMOHJVHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-methyl-N-[4-(1H-pyrazol-1-yl)butan-2-yl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-5-methyl-N-[4-(pyrazol-1-yl)butan-2-yl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-5-methyl-N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.714038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1566411
• LogD (pH = 7.4): 1.1568378
• Log P: 1.1568592
• 摩尔折射率: 97.1367 cm^3
• 极化性: 31.374062 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: 1.57
• LOG S: -2.84
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5