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

• ChemBase ID: 626025
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: N1(C(=O)Cn2nccc2)C(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN1C(=O)Cn1cccn1
• InChI: InChI=1S/C23H24N4O3/c1-30-20-6-2-5-18(15-20)17-8-10-19(11-9-17)25-23(29)21-7-3-14-27(21)22(28)16-26-13-4-12-24-26/h2,4-6,8-13,15,21H,3,7,14,16H2,1H3,(H,25,29)
• InChIKey: KQLHOAFOGILFBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-methoxyphenyl)phenyl]-1-[2-(1H-pyrazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[4-(3-methoxyphenyl)phenyl]-1-[2-(pyrazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• Synonyms: N-(3'-methoxy-4-biphenylyl)-1-(1H-pyrazol-1-ylacetyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.292247
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5389793
• LogD (pH = 7.4): 2.53909
• Log P: 2.5390918
• Molar Refractivity: 125.9092 cm^3
• Polarizability: 44.75642 Å^3
• Polar Surface Area: 76.46 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: 3.46
• LOG S: -4.96
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5