methyl[(2-methyl-1,3-oxazol-4-yl)methyl]{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}amine

• ChemBase ID: 865738
• Molecular Formular: C14H16N4OS
• Molecular Mass: 288.36804
• Monoisotopic Mass: 288.10448215
• SMILES: c1(n[nH]c(c1)CN(Cc1nc(oc1)C)C)c1sccc1
• Canonical SMILES: CN(Cc1[nH]nc(c1)c1cccs1)Cc1coc(n1)C
• InChI: InChI=1S/C14H16N4OS/c1-10-15-12(9-19-10)8-18(2)7-11-6-13(17-16-11)14-4-3-5-20-14/h3-6,9H,7-8H2,1-2H3,(H,16,17)
• InChIKey: YJWNDLGXZPAIKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(2-methyl-1,3-oxazol-4-yl)methyl]{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}amine
• IUPAC Traditional name: methyl[(2-methyl-1,3-oxazol-4-yl)methyl]{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}amine
• Synonyms: N-methyl-1-(2-methyl-1,3-oxazol-4-yl)-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.707982
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2701485
• LogD (pH = 7.4): 1.8062356
• Log P: 1.8199526
• Molar Refractivity: 79.0602 cm^3
• Polarizability: 31.132687 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -1.69
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 5