(3S,4S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 340235
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(C(=O)N2C[C@@H](C(=O)O)[C@@H](C2)CCC)cc(n[nH]1)c1ccc(cc1)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1[nH]nc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C19H23N3O3/c1-3-4-14-10-22(11-15(14)19(24)25)18(23)17-9-16(20-21-17)13-7-5-12(2)6-8-13/h5-9,14-15H,3-4,10-11H2,1-2H3,(H,20,21)(H,24,25)/t14-,15-/m1/s1
• InChIKey: ZZDTVVSADSXGFI-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[5-(4-methylphenyl)-2H-pyrazole-3-carbonyl]-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-{[3-(4-methylphenyl)-1H-pyrazol-5-yl]carbonyl}-4-propylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.139915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7040995
• LogD (pH = 7.4): 0.002537033
• Log P: 3.08048
• Molar Refractivity: 95.6006 cm^3
• Polarizability: 37.200073 Å^3
• Polar Surface Area: 86.29 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: 1.86
• LOG S: -3.28
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 5