N-methyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}oxan-4-amine

• ChemBase ID: 405663
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: n1(ncc(c1)CN(C1CCOCC1)C)c1cc(ccc1)C
• Canonical SMILES: CN(C1CCOCC1)Cc1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C17H23N3O/c1-14-4-3-5-17(10-14)20-13-15(11-18-20)12-19(2)16-6-8-21-9-7-16/h3-5,10-11,13,16H,6-9,12H2,1-2H3
• InChIKey: OQQDSODDVFCONQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}oxan-4-amine
• IUPAC Traditional name: N-methyl-N-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}oxan-4-amine
• Synonyms: N-methyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}tetrahydro-2H-pyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5855756
• LogD (pH = 7.4): 1.1036812
• Log P: 2.4750686
• Molar Refractivity: 86.4791 cm^3
• Polarizability: 33.567436 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.5
• LOG S: -2.41
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4