(2S)-2-phenyl-2-[(3-propyl-1H-pyrazol-5-yl)formamido]acetic acid

• ChemBase ID: 727815
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: c1(C(=O)N[C@H](C(=O)O)c2ccccc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C15H17N3O3/c1-2-6-11-9-12(18-17-11)14(19)16-13(15(20)21)10-7-4-3-5-8-10/h3-5,7-9,13H,2,6H2,1H3,(H,16,19)(H,17,18)(H,20,21)/t13-/m0/s1
• InChIKey: PXOINECXGSOWHT-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-phenyl-2-[(3-propyl-1H-pyrazol-5-yl)formamido]acetic acid
• IUPAC Traditional name: (S)-phenyl[(5-propyl-2H-pyrazol-3-yl)formamido]acetic acid
• Synonyms: (2S)-phenyl{[(3-propyl-1H-pyrazol-5-yl)carbonyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4109504
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.1407097
• LogD (pH = 7.4): -1.4460485
• Log P: 1.7674233
• Molar Refractivity: 77.8599 cm^3
• Polarizability: 29.241074 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.89
• LOG S: -3.77
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 6