3-(4-ethyl-1H-pyrazol-5-yl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

• ChemBase编号: 847282
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: C(=O)(N1CC(c2c(cn[nH]2)CC)CCC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C19H22N6O/c1-2-13-10-21-23-17(13)14-6-5-9-25(11-14)19(26)16-8-4-3-7-15(16)18-20-12-22-24-18/h3-4,7-8,10,12,14H,2,5-6,9,11H2,1H3,(H,21,23)(H,20,22,24)
• InChIKey: DSOBDZBYHXVOKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethyl-1H-pyrazol-5-yl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• IUPAC传统名: 3-(4-ethyl-2H-pyrazol-3-yl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• 别名: 3-(4-ethyl-1H-pyrazol-5-yl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

理论计算性质

JChem

• Acid pKa: 8.823776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5470667
• LogD (pH = 7.4): 2.5316775
• Log P: 2.5474443
• 摩尔折射率: 113.1733 cm^3
• 极化性: 37.851196 Å^3
• 极化表面积: 90.56 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: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.63
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4