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

• ChemBase ID: 588354
• Molecular Formular: C23H23N3
• Molecular Mass: 341.44882
• Monoisotopic Mass: 341.18919775
• SMILES: n1(c(c(cn1)C(NCc1ccccc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(c1cnn(c1C)c1cccc2c1cccc2)NCc1ccccc1
• InChI: InChI=1S/C23H23N3/c1-17(24-15-19-9-4-3-5-10-19)22-16-25-26(18(22)2)23-14-8-12-20-11-6-7-13-21(20)23/h3-14,16-17,24H,15H2,1-2H3
• InChIKey: OQJWRTPMUGOCGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0549738
• LogD (pH = 7.4): 3.678735
• Log P: 4.9474993
• Molar Refractivity: 108.299 cm^3
• Polarizability: 43.521473 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.42
• LOG S: -5.49
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 5