2-phenyl-N-{1-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 546090
• 分子式: C19H20N6O2S
• 平均质量: 396.4661
• 单一同位素质量: 396.13684491
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2nsnc2)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1nsnc1)Cc1ccccc1
• InChI: InChI=1S/C19H20N6O2S/c26-18(12-14-4-2-1-3-5-14)22-17-6-9-20-25(17)15-7-10-24(11-8-15)19(27)16-13-21-28-23-16/h1-6,9,13,15H,7-8,10-12H2,(H,22,26)
• InChIKey: XEDNTSCXKUGILX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-{1-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: 2-phenyl-N-{2-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}acetamide
• 别名: 2-phenyl-N-{1-[1-(1,2,5-thiadiazol-3-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.409965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4385499
• LogD (pH = 7.4): 1.4386226
• Log P: 1.4386239
• 摩尔折射率: 118.5966 cm^3
• 极化性: 39.542244 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -5.52
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5