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

• ChemBase编号: 351309
• 分子式: C21H24N6O2S
• 平均质量: 424.51926
• 单一同位素质量: 424.16814504
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2nsnc2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1nsnc1)CCCc1ccccc1
• InChI: InChI=1S/C21H24N6O2S/c28-20(8-4-7-16-5-2-1-3-6-16)24-19-9-12-22-27(19)17-10-13-26(14-11-17)21(29)18-15-23-30-25-18/h1-3,5-6,9,12,15,17H,4,7-8,10-11,13-14H2,(H,24,28)
• InChIKey: JUCIYOJQJIGIEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-N-{1-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide
• IUPAC传统名: 4-phenyl-N-{2-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}butanamide
• 别名: 4-phenyl-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: 13.525887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3276865
• LogD (pH = 7.4): 2.32776
• Log P: 2.3277612
• 摩尔折射率: 127.7986 cm^3
• 极化性: 43.208164 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -6.2
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7