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

• ChemBase编号: 615849
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)Cn2cncc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)Cn1cncc1
• InChI: InChI=1S/C20H23N5O/c1-15-4-6-16(7-5-15)18-11-22-23-20(18)17-3-2-9-25(12-17)19(26)13-24-10-8-21-14-24/h4-8,10-11,14,17H,2-3,9,12-13H2,1H3,(H,22,23)
• InChIKey: SLDRWYLMRQWQKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.406337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2925922
• LogD (pH = 7.4): 1.757091
• Log P: 1.8164687
• 摩尔折射率: 102.1158 cm^3
• 极化性: 39.630814 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: 2.52
• LOG S: -3.9
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4