(2S)-2-{[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]formamido}pentanoic acid

• ChemBase ID: 316640
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N[C@H](C(=O)O)CCC
• Canonical SMILES: CCC[C@@H](C(=O)O)NC(=O)c1[nH]nc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C16H19N3O4/c1-3-5-12(16(21)22)17-15(20)14-9-13(18-19-14)10-6-4-7-11(8-10)23-2/h4,6-9,12H,3,5H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/t12-/m0/s1
• InChIKey: WBXHIASVWJDWAK-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]formamido}pentanoic acid
• IUPAC Traditional name: (2S)-2-{[5-(3-methoxyphenyl)-2H-pyrazol-3-yl]formamido}pentanoic acid
• Synonyms: N-{[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-L-norvaline

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.609482
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.27293366
• LogD (pH = 7.4): -1.1839803
• Log P: 2.1609902
• Molar Refractivity: 84.5289 cm^3
• Polarizability: 33.17592 Å^3
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.96
• LOG S: -2.33
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 7