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

• ChemBase ID: 406403
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: N1(C(=O)c2c[nH]nc2)C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN1C(=O)c1c[nH]nc1
• InChI: InChI=1S/C22H22N4O3/c1-29-17-10-8-15(9-11-17)18-5-2-3-6-19(18)25-21(27)20-7-4-12-26(20)22(28)16-13-23-24-14-16/h2-3,5-6,8-11,13-14,20H,4,7,12H2,1H3,(H,23,24)(H,25,27)
• InChIKey: DJMPTWBEGJUVAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.948433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.594981
• LogD (pH = 7.4): 2.5937974
• Log P: 2.5950153
• Molar Refractivity: 111.8648 cm^3
• Polarizability: 42.703167 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.01
• LOG S: -4.67
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4