3-[4-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-1H-pyrazol-1-yl]propanoic acid

• ChemBase ID: 782407
• Molecular Formular: C13H18N4O3
• Molecular Mass: 278.30702
• Monoisotopic Mass: 278.13789046
• SMILES: c1(cn(nc1)CCC(=O)O)CN(C(c1nocc1)C)C
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN(C(c1nocc1)C)C
• InChI: InChI=1S/C13H18N4O3/c1-10(12-4-6-20-15-12)16(2)8-11-7-14-17(9-11)5-3-13(18)19/h4,6-7,9-10H,3,5,8H2,1-2H3,(H,18,19)
• InChIKey: GMGOEDKZMUCCLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-1H-pyrazol-1-yl]propanoic acid
• IUPAC Traditional name: 3-[4-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)pyrazol-1-yl]propanoic acid
• Synonyms: 3-(4-{[(1-isoxazol-3-ylethyl)(methyl)amino]methyl}-1H-pyrazol-1-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5377321
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7313255
• LogD (pH = 7.4): -2.4618344
• Log P: -1.7062612
• Molar Refractivity: 84.3144 cm^3
• Polarizability: 27.702723 Å^3
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.19
• LOG S: -3.14
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 7