1-(oxan-4-yl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 782516
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCCN1C1CCOCC1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H24N4O2/c24-19(18-6-2-10-22(18)16-7-12-25-13-8-16)21-15-4-1-5-17(14-15)23-11-3-9-20-23/h1,3-5,9,11,14,16,18H,2,6-8,10,12-13H2,(H,21,24)
• InChIKey: FMSRLZRUVBGLFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(oxan-4-yl)-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: N-[3-(1H-pyrazol-1-yl)phenyl]-1-(tetrahydro-2H-pyran-4-yl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.167948
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0598181
• LogD (pH = 7.4): 0.7002693
• Log P: 1.767213
• Molar Refractivity: 98.4735 cm^3
• Polarizability: 37.77742 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -3.16
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4