1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-(1H-pyrazol-5-yl)piperidine

• ChemBase编号: 760835
• 分子式: C17H18FN5O
• 平均质量: 327.3561232
• 单一同位素质量: 327.14953844
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(c1nc2n(c1F)c(C)ccc2)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C17H18FN5O/c1-11-4-2-6-14-20-15(16(18)23(11)14)17(24)22-9-3-5-12(10-22)13-7-8-19-21-13/h2,4,6-8,12H,3,5,9-10H2,1H3,(H,19,21)
• InChIKey: RNDJKCWTCANTCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-(1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-(2H-pyrazol-3-yl)piperidine
• 别名: 3-fluoro-5-methyl-2-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• Acid pKa: 13.548873
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.133157
• LogD (pH = 7.4): 1.1333935
• Log P: 1.1333969
• 摩尔折射率: 90.0855 cm^3
• 极化性: 32.488865 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.42
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2