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

• ChemBase ID: 865638
• Molecular Formular: C17H21Cl2N3O
• Molecular Mass: 354.27414
• Monoisotopic Mass: 353.10616767
• SMILES: c1(n(ncc1)C)C(NCc1cc(c(c(c1)Cl)OCC=C)Cl)CC
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1Cl)CNC(c1ccnn1C)CC
• InChI: InChI=1S/C17H21Cl2N3O/c1-4-8-23-17-13(18)9-12(10-14(17)19)11-20-15(5-2)16-6-7-21-22(16)3/h4,6-7,9-10,15,20H,1,5,8,11H2,2-3H3
• InChIKey: OSOSPPIHZCWHPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8889972
• LogD (pH = 7.4): 3.6221123
• Log P: 4.324694
• Molar Refractivity: 106.8778 cm^3
• Polarizability: 37.1185 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.47
• LOG S: -3.74
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 8