N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide

• ChemBase ID: 454062
• Molecular Formular: C27H32N4O2
• Molecular Mass: 444.56858
• Monoisotopic Mass: 444.25252628
• SMILES: n1(nc(cc1C)C)CCNC(=O)CCC1(NC(=O)CC1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)c1ccccc1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C27H32N4O2/c1-20-18-21(2)31(30-20)17-16-28-25(32)12-14-27(15-13-26(33)29-27)19-22-8-10-24(11-9-22)23-6-4-3-5-7-23/h3-11,18H,12-17,19H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: SFFUHPGWBMLRFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• IUPAC Traditional name: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• Synonyms: 3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.191919
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0422096
• LogD (pH = 7.4): 3.0451517
• Log P: 3.0451894
• Molar Refractivity: 141.313 cm^3
• Polarizability: 51.319424 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.65
• LOG S: -5.19
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 9