N-[3-(3-methylphenyl)phenyl]-1-(1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 748311
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: N1(C(=O)c2c[nH]nc2)C(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)c1c[nH]nc1)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C22H22N4O2/c1-15-5-2-6-16(11-15)17-7-3-8-19(12-17)25-21(27)20-9-4-10-26(20)22(28)18-13-23-24-14-18/h2-3,5-8,11-14,20H,4,9-10H2,1H3,(H,23,24)(H,25,27)
• InChIKey: ZOWLEYKOZFVQHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-methylphenyl)phenyl]-1-(1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[3-(3-methylphenyl)phenyl]-1-(1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: N-(3'-methyl-3-biphenylyl)-1-(1H-pyrazol-4-ylcarbonyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.948836
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2660737
• LogD (pH = 7.4): 3.2648914
• Log P: 3.266108
• Molar Refractivity: 110.4428 cm^3
• Polarizability: 41.955605 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.59
• LOG S: -5.7
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4