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

• ChemBase ID: 330327
• Molecular Formular: C22H24N4O2S
• Molecular Mass: 408.51656
• Monoisotopic Mass: 408.16199703
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cscc2)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1cscc1)CCc1ccccc1
• InChI: InChI=1S/C22H24N4O2S/c27-21(7-6-17-4-2-1-3-5-17)24-20-8-12-23-26(20)19-9-13-25(14-10-19)22(28)18-11-15-29-16-18/h1-5,8,11-12,15-16,19H,6-7,9-10,13-14H2,(H,24,27)
• InChIKey: FLLIBADGLLTUTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.895258
• LogD (pH = 7.4): 2.8953314
• Log P: 2.8953326
• Molar Refractivity: 125.8992 cm^3
• Polarizability: 43.03428 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -7.0
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6