3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-methyl-4-phenylpyridine

• ChemBase编号: 636589
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)CC)CCC2)c(c2ccccc2)ccnc1C
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-3-17-14-25-26-22(17)19-10-7-13-27(15-19)23(28)21-16(2)24-12-11-20(21)18-8-5-4-6-9-18/h4-6,8-9,11-12,14,19H,3,7,10,13,15H2,1-2H3,(H,25,26)
• InChIKey: VYRBFPVZDLIMBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-methyl-4-phenylpyridine
• IUPAC传统名: 3-[3-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2-methyl-4-phenylpyridine
• 别名: 3-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2-methyl-4-phenylpyridine

理论计算性质

JChem

• Acid pKa: 15.256258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.143204
• LogD (pH = 7.4): 3.2476065
• Log P: 3.2491288
• 摩尔折射率: 112.4715 cm^3
• 极化性: 43.487095 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.44
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4