1-[(3-acetylphenyl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 428489
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)Cc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(C1CCCN1Cc1cccc(c1)C(=O)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H24N4O2/c1-17(28)19-7-2-6-18(14-19)16-26-12-4-10-22(26)23(29)25-20-8-3-9-21(15-20)27-13-5-11-24-27/h2-3,5-9,11,13-15,22H,4,10,12,16H2,1H3,(H,25,29)
• InChIKey: KEXNUDOEBSESSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-acetylphenyl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-[(3-acetylphenyl)methyl]-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(3-acetylbenzyl)-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.167123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.919407
• LogD (pH = 7.4): 3.0185485
• Log P: 3.0881476
• Molar Refractivity: 115.0134 cm^3
• Polarizability: 43.781517 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: 5
• H Donor: 1
• Log P: 3.43
• LOG S: -4.38
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6