1-(1H-imidazol-4-ylmethyl)-N-[4-(3-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 857059
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: N1(C(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1)Cc1nc[nH]c1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN1Cc1c[nH]cn1
• InChI: InChI=1S/C22H24N4O2/c1-28-20-5-2-4-17(12-20)16-7-9-18(10-8-16)25-22(27)21-6-3-11-26(21)14-19-13-23-15-24-19/h2,4-5,7-10,12-13,15,21H,3,6,11,14H2,1H3,(H,23,24)(H,25,27)
• InChIKey: QGUBAXRKNJVELP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.763124
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8453896
• LogD (pH = 7.4): 2.838847
• Log P: 2.8972375
• Molar Refractivity: 110.2809 cm^3
• Polarizability: 43.257446 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.23
• LOG S: -3.35
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5