5-(methoxymethyl)-3-methyl-4-[3-(1H-pyrazol-1-yl)phenyl]-1H-pyrazole

• ChemBase ID: 649778
• Molecular Formular: C15H16N4O
• Molecular Mass: 268.31374
• Monoisotopic Mass: 268.13241115
• SMILES: c1(c([nH]nc1C)COC)c1cc(n2nccc2)ccc1
• Canonical SMILES: COCc1[nH]nc(c1c1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C15H16N4O/c1-11-15(14(10-20-2)18-17-11)12-5-3-6-13(9-12)19-8-4-7-16-19/h3-9H,10H2,1-2H3,(H,17,18)
• InChIKey: VNDIOAOAVSSOBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)-3-methyl-4-[3-(1H-pyrazol-1-yl)phenyl]-1H-pyrazole
• IUPAC Traditional name: 3-(methoxymethyl)-5-methyl-4-[3-(pyrazol-1-yl)phenyl]-2H-pyrazole
• Synonyms: 5-(methoxymethyl)-3-methyl-4-[3-(1H-pyrazol-1-yl)phenyl]-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.937049
• LogD (pH = 7.4): 1.9376144
• Log P: 1.9376217
• Molar Refractivity: 79.2794 cm^3
• Polarizability: 31.322966 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.18
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4