(3S,4R)-1-[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 756322
• Molecular Formular: C21H19N3O4
• Molecular Mass: 377.39326
• Monoisotopic Mass: 377.1375561
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccccc2)C(=O)O)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H19N3O4/c25-15-8-6-14(7-9-15)18-10-19(23-22-18)20(26)24-11-16(17(12-24)21(27)28)13-4-2-1-3-5-13/h1-10,16-17,25H,11-12H2,(H,22,23)(H,27,28)/t16-,17+/m0/s1
• InChIKey: NTQXAGYKIVHHPF-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.062111
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.057355
• LogD (pH = 7.4): -0.6224955
• Log P: 2.5081599
• Molar Refractivity: 103.4333 cm^3
• Polarizability: 40.11061 Å^3
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.96
• LOG S: -2.19
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 4