(3S,4R)-4-(2-methoxyphenyl)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 531881
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(OC)cccc2)C(=O)O)cc(n[nH]1)C(C)C
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C19H23N3O4/c1-11(2)15-8-16(21-20-15)18(23)22-9-13(14(10-22)19(24)25)12-6-4-5-7-17(12)26-3/h4-8,11,13-14H,9-10H2,1-3H3,(H,20,21)(H,24,25)/t13-,14+/m0/s1
• InChIKey: HXJKRIFFTBMPHS-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2-methoxyphenyl)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(5-isopropyl-2H-pyrazole-3-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7299333
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.21682495
• LogD (pH = 7.4): -1.3031828
• Log P: 1.8868902
• Molar Refractivity: 96.9443 cm^3
• Polarizability: 36.566883 Å^3
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.08
• LOG S: -2.73
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 5