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

• ChemBase编号: 452169
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2cc(ncc2)CC)CC1)c1cc(F)ccc1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C22H23FN4O/c1-2-19-13-17(6-9-24-19)22(28)27-10-7-15(8-11-27)21-20(14-25-26-21)16-4-3-5-18(23)12-16/h3-6,9,12-15H,2,7-8,10-11H2,1H3,(H,25,26)
• InChIKey: NIDXZGLSJTXPGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.982627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0826294
• LogD (pH = 7.4): 3.0926898
• Log P: 3.0928197
• 摩尔折射率: 107.7714 cm^3
• 极化性: 41.34572 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: 2.79
• LOG S: -4.34
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4