1-(1-ethyl-1H-pyrazole-5-carbonyl)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 769599
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)F)cn[nH]3)CCC2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C20H22FN5O/c1-2-26-18(9-10-23-26)20(27)25-11-3-4-15(13-25)19-17(12-22-24-19)14-5-7-16(21)8-6-14/h5-10,12,15H,2-4,11,13H2,1H3,(H,22,24)
• InChIKey: LCIUKPCLCYFNHO-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.2247317
• LogD (pH = 7.4): 2.2248108
• Log P: 2.224812
• 摩尔折射率: 114.1406 cm^3
• 极化性: 39.059772 Å^3
• 极化表面积: 66.81 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: 1.27
• LOG S: -2.96
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4