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

• ChemBase编号: 414166
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)Cn2c(ncc2)CC)CC1)c1cc(OC)ccc1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)OC
• InChI: InChI=1S/C22H27N5O2/c1-3-20-23-9-12-27(20)15-21(28)26-10-7-16(8-11-26)22-19(14-24-25-22)17-5-4-6-18(13-17)29-2/h4-6,9,12-14,16H,3,7-8,10-11,15H2,1-2H3,(H,24,25)
• InChIKey: JAQCKGOBGSVELD-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-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.060724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9449078
• LogD (pH = 7.4): 1.7521601
• Log P: 1.9274199
• 摩尔折射率: 112.7042 cm^3
• 极化性: 43.984604 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.13
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6