3-methoxy-2-{[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}propanoic acid

• ChemBase ID: 500703
• Molecular Formular: C12H19N3O4
• Molecular Mass: 269.29696
• Monoisotopic Mass: 269.1375561
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC(C(=O)O)COC
• Canonical SMILES: COCC(C(=O)O)NC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C12H19N3O4/c1-7(2)8-5-10(15(3)14-8)11(16)13-9(6-19-4)12(17)18/h5,7,9H,6H2,1-4H3,(H,13,16)(H,17,18)
• InChIKey: OPLNFOVKRHUZJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-{[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}propanoic acid
• IUPAC Traditional name: 2-[(5-isopropyl-2-methylpyrazol-3-yl)formamido]-3-methoxypropanoic acid
• Synonyms: N-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-O-methylserine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5591629
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5333034
• LogD (pH = 7.4): -2.9475315
• Log P: 0.27760038
• Molar Refractivity: 79.4803 cm^3
• Polarizability: 25.883078 Å^3
• Polar Surface Area: 93.45 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: 0.07
• LOG S: -2.53
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6