{[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl}[1-(1H-1,2,4-triazol-5-yl)ethyl]amine

• ChemBase ID: 550361
• Molecular Formular: C15H14ClFN4O
• Molecular Mass: 320.7492632
• Monoisotopic Mass: 320.08401699
• SMILES: c1(c2c(cc(cc2)Cl)F)oc(cc1)CNC(c1ncn[nH]1)C
• Canonical SMILES: Clc1ccc(c(c1)F)c1ccc(o1)CNC(c1ncn[nH]1)C
• InChI: InChI=1S/C15H14ClFN4O/c1-9(15-19-8-20-21-15)18-7-11-3-5-14(22-11)12-4-2-10(16)6-13(12)17/h2-6,8-9,18H,7H2,1H3,(H,19,20,21)
• InChIKey: YROJMIXGPQFQLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl}[1-(1H-1,2,4-triazol-5-yl)ethyl]amine
• IUPAC Traditional name: {[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl}[1-(2H-1,2,4-triazol-3-yl)ethyl]amine
• Synonyms: N-{[5-(4-chloro-2-fluorophenyl)-2-furyl]methyl}-1-(1H-1,2,4-triazol-5-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.236134
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1657054
• LogD (pH = 7.4): 2.8090405
• Log P: 2.8898826
• Molar Refractivity: 83.0268 cm^3
• Polarizability: 32.262676 Å^3
• Polar Surface Area: 66.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.68
• LOG S: -2.82
• Polar Surface Area: 66.74 Å^2
• Rotatable Bonds: 5