2-(dimethyl-1,2-oxazol-4-yl)-2-{methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}acetic acid

• ChemBase ID: 748898
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: c1(C(N(Cc2n[nH]c(c2)CCC)C)C(=O)O)c(onc1C)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(c1c(C)noc1C)C(=O)O)C
• InChI: InChI=1S/C15H22N4O3/c1-5-6-11-7-12(17-16-11)8-19(4)14(15(20)21)13-9(2)18-22-10(13)3/h7,14H,5-6,8H2,1-4H3,(H,16,17)(H,20,21)
• InChIKey: FDXJNULCLHRMJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,2-oxazol-4-yl)-2-{methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}acetic acid
• IUPAC Traditional name: (dimethyl-1,2-oxazol-4-yl)({methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino})acetic acid
• Synonyms: (3,5-dimethylisoxazol-4-yl){methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.974534
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.11107688
• LogD (pH = 7.4): -1.5834837
• Log P: 0.26759022
• Molar Refractivity: 83.6663 cm^3
• Polarizability: 31.135958 Å^3
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.35
• LOG S: -5.51
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 7