1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 382175
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)cccc2C)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C23H23N5O/c1-16-7-5-11-21-25-20(15-28(16)21)23(29)27-12-6-10-18(14-27)22-19(13-24-26-22)17-8-3-2-4-9-17/h2-5,7-9,11,13,15,18H,6,10,12,14H2,1H3,(H,24,26)
• InChIKey: FQTKJTAIGZQYCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.236489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7440984
• LogD (pH = 7.4): 2.749092
• Log P: 2.7491562
• 摩尔折射率: 115.0508 cm^3
• 极化性: 43.731594 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: 3.06
• LOG S: -4.62
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3