1-[2-(1H-imidazol-1-yl)acetyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 375617
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: N1(C(=O)Cn2cncc2)CC(C(=O)Nc2ccc(c3[nH]ncc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Cn1ccnc1)Nc1ccc(cc1)c1[nH]ncc1
• InChI: InChI=1S/C20H22N6O2/c27-19(13-25-11-9-21-14-25)26-10-1-2-16(12-26)20(28)23-17-5-3-15(4-6-17)18-7-8-22-24-18/h3-9,11,14,16H,1-2,10,12-13H2,(H,22,24)(H,23,28)
• InChIKey: HNWHOCFDWSHNFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-1-yl)acetyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(imidazol-1-yl)acetyl]-N-[4-(2H-pyrazol-3-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(1H-imidazol-1-ylacetyl)-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.103043
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20759638
• LogD (pH = 7.4): 0.67218786
• Log P: 0.7315752
• 摩尔折射率: 106.816 cm^3
• 极化性: 40.890217 Å^3
• 极化表面积: 95.91 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: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.95
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5