N-cyclopropyl-3-{1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 397936
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C23H32N4O2/c1-17-21(23(29)27(25(17)2)20-8-4-3-5-9-20)16-26-14-6-7-18(15-26)10-13-22(28)24-19-11-12-19/h3-5,8-9,18-19H,6-7,10-16H2,1-2H3,(H,24,28)
• InChIKey: PLPQVVRRDAWKLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-{1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-cyclopropyl-3-{1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-cyclopropyl-3-{1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.57185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4105949
• LogD (pH = 7.4): 0.2455579
• Log P: 1.7090303
• Molar Refractivity: 115.6865 cm^3
• Polarizability: 44.27092 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.28
• LOG S: -3.96
• Polar Surface Area: 59.27 Å^2
• Rotatable Bonds: 7