4-(4-phenyl-1H-pyrazol-5-yl)-1-(1,2,5-thiadiazole-3-carbonyl)piperidine

• ChemBase编号: 674446
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2nsnc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1nsnc1)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C17H17N5OS/c23-17(15-11-19-24-21-15)22-8-6-13(7-9-22)16-14(10-18-20-16)12-4-2-1-3-5-12/h1-5,10-11,13H,6-9H2,(H,18,20)
• InChIKey: BACASDKIRFTEFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-phenyl-1H-pyrazol-5-yl)-1-(1,2,5-thiadiazole-3-carbonyl)piperidine
• IUPAC传统名: 4-(4-phenyl-2H-pyrazol-3-yl)-1-(1,2,5-thiadiazole-3-carbonyl)piperidine
• 别名: 4-(4-phenyl-1H-pyrazol-5-yl)-1-(1,2,5-thiadiazol-3-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 14.28952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1041195
• LogD (pH = 7.4): 2.1041853
• Log P: 2.104186
• 摩尔折射率: 94.8977 cm^3
• 极化性: 35.94574 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.86
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3