3-{[(4-fluorophenyl)methyl]amino}-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

• ChemBase ID: 784890
• Molecular Formular: C18H18FN5O
• Molecular Mass: 339.3668232
• Monoisotopic Mass: 339.14953844
• SMILES: c1(ncn[nH]1)C(NC(=O)c1cc(NCc2ccc(F)cc2)ccc1)C
• Canonical SMILES: Fc1ccc(cc1)CNc1cccc(c1)C(=O)NC(c1ncn[nH]1)C
• InChI: InChI=1S/C18H18FN5O/c1-12(17-21-11-22-24-17)23-18(25)14-3-2-4-16(9-14)20-10-13-5-7-15(19)8-6-13/h2-9,11-12,20H,10H2,1H3,(H,23,25)(H,21,22,24)
• InChIKey: UPOURENRKBDENV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-fluorophenyl)methyl]amino}-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
• IUPAC Traditional name: 3-{[(4-fluorophenyl)methyl]amino}-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]benzamide
• Synonyms: 3-[(4-fluorobenzyl)amino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.2234
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3688898
• LogD (pH = 7.4): 2.3123868
• Log P: 2.3715835
• Molar Refractivity: 96.3509 cm^3
• Polarizability: 34.614937 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.15
• LOG S: -3.51
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6