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

• ChemBase编号: 527648
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)Cn2c(ncc2)CC)CC1)c1cc(ccc1)C
• Canonical SMILES: CCc1nccn1CC(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C22H27N5O/c1-3-20-23-9-12-27(20)15-21(28)26-10-7-17(8-11-26)22-19(14-24-25-22)18-6-4-5-16(2)13-18/h4-6,9,12-14,17H,3,7-8,10-11,15H2,1-2H3,(H,24,25)
• InChIKey: UJEOQYWPSYGECH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.289851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6159998
• LogD (pH = 7.4): 2.4232528
• Log P: 2.5985126
• 摩尔折射率: 111.2822 cm^3
• 极化性: 43.241318 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: 3.11
• LOG S: -4.61
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5