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

• ChemBase ID: 774849
• Molecular Formular: C23H26N4O2S
• Molecular Mass: 422.54314
• Monoisotopic Mass: 422.17764709
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cscc2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1cscc1)CCCc1ccccc1
• InChI: InChI=1S/C23H26N4O2S/c28-22(8-4-7-18-5-2-1-3-6-18)25-21-9-13-24-27(21)20-10-14-26(15-11-20)23(29)19-12-16-30-17-19/h1-3,5-6,9,12-13,16-17,20H,4,7-8,10-11,14-15H2,(H,25,28)
• InChIKey: QXEWYQIGXNWJJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3398266
• LogD (pH = 7.4): 3.3399
• Log P: 3.3399012
• Molar Refractivity: 130.5002 cm^3
• Polarizability: 44.87239 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -7.29
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7