1-benzyl-N-(oxan-4-yl)-1H-pyrazol-5-amine

• ChemBase ID: 652682
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: c1(n(ncc1)Cc1ccccc1)NC1CCOCC1
• Canonical SMILES: O1CCC(CC1)Nc1ccnn1Cc1ccccc1
• InChI: InChI=1S/C15H19N3O/c1-2-4-13(5-3-1)12-18-15(6-9-16-18)17-14-7-10-19-11-8-14/h1-6,9,14,17H,7-8,10-12H2
• InChIKey: DKIHHXAGXVRMGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-(oxan-4-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-benzyl-N-(oxan-4-yl)pyrazol-3-amine
• Synonyms: 1-benzyl-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 87.4966 cm^3
• Polarizability: 28.794258 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6459693
• LogD (pH = 7.4): 1.648798
• Log P: 1.6488342

供应商提供(Chembridge)

• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1
• Log P: 1.63
• LOG S: -2.47