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

• ChemBase编号: 784632
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2nsnc2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cnsn1)C
• InChI: InChI=1S/C16H22N6O2S/c1-11(2)9-15(23)19-14-3-6-17-22(14)12-4-7-21(8-5-12)16(24)13-10-18-25-20-13/h3,6,10-12H,4-5,7-9H2,1-2H3,(H,19,23)
• InChIKey: CZCLJNATMYKCCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5198145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0363331
• LogD (pH = 7.4): 1.0364065
• Log P: 1.0364077
• 摩尔折射率: 107.6512 cm^3
• 极化性: 35.517185 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: 0.75
• LOG S: -4.73
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4