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

• ChemBase ID: 351309
• Molecular Formular: C21H24N6O2S
• Molecular Mass: 424.51926
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-N-{1-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide
• IUPAC Traditional name: 4-phenyl-N-{2-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}butanamide
• Synonyms: 4-phenyl-N-{1-[1-(1,2,5-thiadiazol-3-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525887
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3276865
• LogD (pH = 7.4): 2.32776
• Log P: 2.3277612
• Molar Refractivity: 127.7986 cm^3
• Polarizability: 43.208164 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.77
• LOG S: -6.2
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7