[(1-ethyl-1H-pyrazol-4-yl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 850014
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(cn(nc1)CC)CN(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: CCn1ncc(c1)CN(Cc1ccccc1OC)Cc1cccnc1
• InChI: InChI=1S/C20H24N4O/c1-3-24-15-18(12-22-24)14-23(13-17-7-6-10-21-11-17)16-19-8-4-5-9-20(19)25-2/h4-12,15H,3,13-14,16H2,1-2H3
• InChIKey: DUXLSYALTYYWIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-1H-pyrazol-4-yl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(1-ethylpyrazol-4-yl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: 1-(1-ethyl-1H-pyrazol-4-yl)-N-(2-methoxybenzyl)-N-(pyridin-3-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6285726
• LogD (pH = 7.4): 2.7071745
• Log P: 2.7729132
• Molar Refractivity: 111.7842 cm^3
• Polarizability: 38.599144 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.48
• LOG S: -1.46
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8