(2S)-3-(4-hydroxyphenyl)-2-[(3-propyl-1H-pyrazol-5-yl)formamido]propanoic acid

• ChemBase ID: 439395
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: c1([nH]nc(c1)CCC)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: CCCc1cc([nH]n1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C16H19N3O4/c1-2-3-11-9-13(19-18-11)15(21)17-14(16(22)23)8-10-4-6-12(20)7-5-10/h4-7,9,14,20H,2-3,8H2,1H3,(H,17,21)(H,18,19)(H,22,23)/t14-/m0/s1
• InChIKey: ZPOMRIWVUPXPNW-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-[(3-propyl-1H-pyrazol-5-yl)formamido]propanoic acid
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-[(5-propyl-2H-pyrazol-3-yl)formamido]propanoic acid
• Synonyms: (2S)-3-(4-hydroxyphenyl)-2-{[(3-propyl-1H-pyrazol-5-yl)carbonyl]amino}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3723152
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.19344376
• LogD (pH = 7.4): -1.4737219
• Log P: 1.7409121
• Molar Refractivity: 84.5958 cm^3
• Polarizability: 31.719027 Å^3
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 2.57
• LOG S: -3.13
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 7