[(3-chloro-4-fluorophenyl)methyl](methyl)[3-(1H-pyrazol-1-yl)propyl]amine

• ChemBase ID: 579113
• Molecular Formular: C14H17ClFN3
• Molecular Mass: 281.7562832
• Monoisotopic Mass: 281.10950346
• SMILES: n1n(ccc1)CCCN(Cc1cc(c(cc1)F)Cl)C
• Canonical SMILES: CN(Cc1ccc(c(c1)Cl)F)CCCn1cccn1
• InChI: InChI=1S/C14H17ClFN3/c1-18(7-3-9-19-8-2-6-17-19)11-12-4-5-14(16)13(15)10-12/h2,4-6,8,10H,3,7,9,11H2,1H3
• InChIKey: BNFNMXJHEMEDAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-chloro-4-fluorophenyl)methyl](methyl)[3-(1H-pyrazol-1-yl)propyl]amine
• IUPAC Traditional name: [(3-chloro-4-fluorophenyl)methyl](methyl)[3-(pyrazol-1-yl)propyl]amine
• Synonyms: (3-chloro-4-fluorobenzyl)methyl[3-(1H-pyrazol-1-yl)propyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.12467467
• LogD (pH = 7.4): 1.5571746
• Log P: 2.9509299
• Molar Refractivity: 87.4797 cm^3
• Polarizability: 28.94183 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.21
• LOG S: -2.99
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 6