2-(2-ethyl-1H-imidazol-1-yl)-1-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 445406
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)Cn2c(ncc2)CC)CCC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C21H24FN5O/c1-2-19-23-9-11-26(19)14-20(28)27-10-3-4-16(13-27)21-18(12-24-25-21)15-5-7-17(22)8-6-15/h5-9,11-12,16H,2-4,10,13-14H2,1H3,(H,24,25)
• InChIKey: KSPYEEDUEREHHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.369988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2868373
• LogD (pH = 7.4): 2.09409
• Log P: 2.2693498
• 摩尔折射率: 106.3586 cm^3
• 极化性: 41.11495 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.2
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5