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

• ChemBase ID: 593095
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: n1(nccc1)Cc1cc(CN(C2CCOCC2)C)ccc1
• Canonical SMILES: CN(C1CCOCC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C17H23N3O/c1-19(17-6-10-21-11-7-17)13-15-4-2-5-16(12-15)14-20-9-3-8-18-20/h2-5,8-9,12,17H,6-7,10-11,13-14H2,1H3
• InChIKey: WSVRCQVKYWDAIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3728958
• LogD (pH = 7.4): -0.14000885
• Log P: 2.0281618
• Molar Refractivity: 96.5922 cm^3
• Polarizability: 32.873516 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.7
• LOG S: -1.73
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5