3-({[(1-ethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)-4H-chromen-4-one

• ChemBase ID: 717880
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN(Cc1cn(nc1)CC)CC(C)C
• Canonical SMILES: CCn1ncc(c1)CN(Cc1coc2c(c1=O)cccc2)CC(C)C
• InChI: InChI=1S/C20H25N3O2/c1-4-23-12-16(9-21-23)11-22(10-15(2)3)13-17-14-25-19-8-6-5-7-18(19)20(17)24/h5-9,12,14-15H,4,10-11,13H2,1-3H3
• InChIKey: YFTYQASVIKTWBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(1-ethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)-4H-chromen-4-one
• IUPAC Traditional name: 3-({[(1-ethylpyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)chromen-4-one
• Synonyms: 3-{[[(1-ethyl-1H-pyrazol-4-yl)methyl](isobutyl)amino]methyl}-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4496256
• LogD (pH = 7.4): 2.993327
• Log P: 3.2464507
• Molar Refractivity: 111.1555 cm^3
• Polarizability: 38.187267 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.08
• LOG S: -3.3
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 7