[(2-methoxyphenyl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 315273
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1c(OC)cccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1ccccc1OC)C
• InChI: InChI=1S/C16H21N3O/c1-4-9-19-12-15(13(2)18-19)11-17-10-14-7-5-6-8-16(14)20-3/h4-8,12,17H,1,9-11H2,2-3H3
• InChIKey: DDRFPNUOJJFBSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-methoxyphenyl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: [(2-methoxyphenyl)methyl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• Synonyms: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-(2-methoxybenzyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06939079
• LogD (pH = 7.4): 1.6647176
• Log P: 2.3888764
• Molar Refractivity: 93.0394 cm^3
• Polarizability: 31.507446 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.7
• LOG S: -1.62
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 7