4-(4-ethyl-1H-pyrazol-5-yl)-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine

• ChemBase编号: 835188
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H23N5O/c1-3-14-11-20-22-17(14)15-6-9-23(10-7-15)19(25)16-12-24-8-4-5-13(2)18(24)21-16/h4-5,8,11-12,15H,3,6-7,9-10H2,1-2H3,(H,20,22)
• InChIKey: JNIUGOVXVLVWPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethyl-1H-pyrazol-5-yl)-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine
• IUPAC传统名: 4-(4-ethyl-2H-pyrazol-3-yl)-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine
• 别名: 2-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-8-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• Acid pKa: 15.280215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3240685
• LogD (pH = 7.4): 2.3321207
• Log P: 2.3322241
• 摩尔折射率: 99.5471 cm^3
• 极化性: 36.379436 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.43
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3