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

• ChemBase ID: 862361
• Molecular Formular: C15H16N4O
• Molecular Mass: 268.31374
• Monoisotopic Mass: 268.13241115
• SMILES: n1(ncc(c1)CN(Cc1nocc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1nocc1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C15H16N4O/c1-18(12-14-7-8-20-17-14)10-13-9-16-19(11-13)15-5-3-2-4-6-15/h2-9,11H,10,12H2,1H3
• InChIKey: FGDPMRXCVUOURT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5160671
• LogD (pH = 7.4): 2.1521142
• Log P: 2.1709516
• Molar Refractivity: 78.4948 cm^3
• Polarizability: 30.027908 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.61
• LOG S: -1.52
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5