(2S)-2-{[3-(1H-pyrazol-1-yl)phenyl]formamido}-3-(pyridin-4-yl)propanoic acid

• ChemBase ID: 701555
• Molecular Formular: C18H16N4O3
• Molecular Mass: 336.34464
• Monoisotopic Mass: 336.12224039
• SMILES: n1(nccc1)c1cc(C(=O)N[C@H](C(=O)O)Cc2ccncc2)ccc1
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1cccc(c1)n1cccn1)Cc1ccncc1
• InChI: InChI=1S/C18H16N4O3/c23-17(14-3-1-4-15(12-14)22-10-2-7-20-22)21-16(18(24)25)11-13-5-8-19-9-6-13/h1-10,12,16H,11H2,(H,21,23)(H,24,25)/t16-/m0/s1
• InChIKey: QIXNOKJDVPFVPE-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[3-(1H-pyrazol-1-yl)phenyl]formamido}-3-(pyridin-4-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[3-(pyrazol-1-yl)phenyl]formamido}-3-(pyridin-4-yl)propanoic acid
• Synonyms: N-[3-(1H-pyrazol-1-yl)benzoyl]-3-(4-pyridinyl)-L-alanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2982001
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.06319748
• LogD (pH = 7.4): -1.5729259
• Log P: 0.49526298
• Molar Refractivity: 91.4354 cm^3
• Polarizability: 34.978344 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.75
• LOG S: -0.99
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 6