3-phenyl-N-{1-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

• ChemBase ID: 411475
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2[nH]ccc2)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1ccc[nH]1)CCc1ccccc1
• InChI: InChI=1S/C22H25N5O2/c28-21(9-8-17-5-2-1-3-6-17)25-20-10-14-24-27(20)18-11-15-26(16-12-18)22(29)19-7-4-13-23-19/h1-7,10,13-14,18,23H,8-9,11-12,15-16H2,(H,25,28)
• InChIKey: XVPPDUXIAYEVGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.321593
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1147013
• LogD (pH = 7.4): 2.1147745
• Log P: 2.114776
• Molar Refractivity: 123.4297 cm^3
• Polarizability: 42.075817 Å^3
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.77
• LOG S: -2.71
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 6