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

• ChemBase ID: 726203
• Molecular Formular: C11H14N4O3
• Molecular Mass: 250.25386
• Monoisotopic Mass: 250.10659033
• SMILES: c1(c(n[nH]c1)C(=O)O)CN(C(c1nocc1)C)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C11H14N4O3/c1-7(9-3-4-18-14-9)15(2)6-8-5-12-13-10(8)11(16)17/h3-5,7H,6H2,1-2H3,(H,12,13)(H,16,17)
• InChIKey: GLKWWTPQINKTNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9072344
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6687889
• LogD (pH = 7.4): -2.2976496
• Log P: -1.6439135
• Molar Refractivity: 65.1986 cm^3
• Polarizability: 24.038008 Å^3
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.37
• LOG S: -0.7
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 5