(3S,4R)-1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 449533
• Molecular Formular: C18H18FN3O3
• Molecular Mass: 343.3522232
• Monoisotopic Mass: 343.13321967
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc(F)ccc2)C(=O)O)cc(n[nH]1)C1CC1
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C18H18FN3O3/c19-12-3-1-2-11(6-12)13-8-22(9-14(13)18(24)25)17(23)16-7-15(20-21-16)10-4-5-10/h1-3,6-7,10,13-14H,4-5,8-9H2,(H,20,21)(H,24,25)/t13-,14+/m0/s1
• InChIKey: WIFUQQJTTZVMHF-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7967975
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.120270066
• LogD (pH = 7.4): -1.4367193
• Log P: 1.737799
• Molar Refractivity: 88.8953 cm^3
• Polarizability: 33.04481 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.93
• LOG S: -2.5
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4