{[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}[(1-methyl-1H-pyrazol-5-yl)methyl]amine

• ChemBase ID: 578619
• Molecular Formular: C15H17Cl2N3O
• Molecular Mass: 326.22098
• Monoisotopic Mass: 325.07486754
• SMILES: n1(c(ccn1)CNCc1cc(c(c(c1)Cl)OCC=C)Cl)C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1Cl)CNCc1ccnn1C
• InChI: InChI=1S/C15H17Cl2N3O/c1-3-6-21-15-13(16)7-11(8-14(15)17)9-18-10-12-4-5-19-20(12)2/h3-5,7-8,18H,1,6,9-10H2,2H3
• InChIKey: SMBIDANHILOEDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}[(1-methyl-1H-pyrazol-5-yl)methyl]amine
• IUPAC Traditional name: {[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}[(2-methylpyrazol-3-yl)methyl]amine
• Synonyms: 1-[4-(allyloxy)-3,5-dichlorophenyl]-N-[(1-methyl-1H-pyrazol-5-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1649803
• LogD (pH = 7.4): 2.8678794
• Log P: 3.3855968
• Molar Refractivity: 97.935 cm^3
• Polarizability: 33.444736 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: 2.63
• LOG S: -2.82
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 7