ethyl(oxan-4-ylmethyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase ID: 601335
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: n1(nccc1)c1ccc(CN(CC2CCOCC2)CC)cc1
• Canonical SMILES: CCN(Cc1ccc(cc1)n1cccn1)CC1CCOCC1
• InChI: InChI=1S/C18H25N3O/c1-2-20(15-17-8-12-22-13-9-17)14-16-4-6-18(7-5-16)21-11-3-10-19-21/h3-7,10-11,17H,2,8-9,12-15H2,1H3
• InChIKey: WYYDEIGNVLSPIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl(oxan-4-ylmethyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC Traditional name: ethyl(oxan-4-ylmethyl){[4-(pyrazol-1-yl)phenyl]methyl}amine
• Synonyms: N-[4-(1H-pyrazol-1-yl)benzyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6882099
• LogD (pH = 7.4): 0.15212615
• Log P: 2.7790558
• Molar Refractivity: 91.0045 cm^3
• Polarizability: 35.492317 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.81
• LOG S: -2.78
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6