N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}oxan-4-amine

• ChemBase ID: 419989
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: n1(c(c(cn1)C(NC1CCOCC1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(c1cnn(c1C)c1cccc2c1cccc2)NC1CCOCC1
• InChI: InChI=1S/C21H25N3O/c1-15(23-18-10-12-25-13-11-18)20-14-22-24(16(20)2)21-9-5-7-17-6-3-4-8-19(17)21/h3-9,14-15,18,23H,10-13H2,1-2H3
• InChIKey: CGUWWGPDBLRSBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}oxan-4-amine
• IUPAC Traditional name: N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}oxan-4-amine
• Synonyms: N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}tetrahydro-2H-pyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.037061084
• LogD (pH = 7.4): 1.2472659
• Log P: 3.1842124
• Molar Refractivity: 102.1619 cm^3
• Polarizability: 41.143253 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -4.1
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 4