2-[methyl(1,2-oxazol-3-ylmethyl)amino]-2-[4-(1H-pyrazol-1-yl)phenyl]acetic acid

• ChemBase ID: 596157
• Molecular Formular: C16H16N4O3
• Molecular Mass: 312.32324
• Monoisotopic Mass: 312.12224039
• SMILES: n1(nccc1)c1ccc(C(N(Cc2nocc2)C)C(=O)O)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)n1cccn1)C(=O)O)Cc1nocc1
• InChI: InChI=1S/C16H16N4O3/c1-19(11-13-7-10-23-18-13)15(16(21)22)12-3-5-14(6-4-12)20-9-2-8-17-20/h2-10,15H,11H2,1H3,(H,21,22)
• InChIKey: UJYGOTMQIRDMRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(1,2-oxazol-3-ylmethyl)amino]-2-[4-(1H-pyrazol-1-yl)phenyl]acetic acid
• IUPAC Traditional name: [methyl(1,2-oxazol-3-ylmethyl)amino][4-(pyrazol-1-yl)phenyl]acetic acid
• Synonyms: [(isoxazol-3-ylmethyl)(methyl)amino][4-(1H-pyrazol-1-yl)phenyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0375783
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.022279179
• LogD (pH = 7.4): -1.2647369
• Log P: 0.1100618
• Molar Refractivity: 84.3247 cm^3
• Polarizability: 32.391026 Å^3
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.71
• LOG S: -5.01
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 6