2-ethyl-4-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 497861
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)c2cc(ncc2)CC)CCC1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C22H23FN4O/c1-2-19-12-16(9-10-24-19)22(28)27-11-3-4-17(14-27)21-20(13-25-26-21)15-5-7-18(23)8-6-15/h5-10,12-13,17H,2-4,11,14H2,1H3,(H,25,26)
• InChIKey: ONQCKAIVFGVYKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.124211
• LogD (pH = 7.4): 3.1342468
• Log P: 3.1343765
• 摩尔折射率: 107.6726 cm^3
• 极化性: 41.342854 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: 2.72
• LOG S: -4.28
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4