1-[(2-fluorophenyl)methyl]-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 317935
• Molecular Formular: C22H24FN5O
• Molecular Mass: 393.4572632
• Monoisotopic Mass: 393.19648863
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C22H24FN5O/c23-19-10-3-1-8-18(19)15-28-16-20(25-26-28)22(29)24-12-6-14-27-13-5-9-17-7-2-4-11-21(17)27/h1-4,7-8,10-11,16H,5-6,9,12-15H2,(H,24,29)
• InChIKey: OMNHMFRJXAPSAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]-1-(2-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722169
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5104516
• LogD (pH = 7.4): 3.796537
• Log P: 3.8017535
• Molar Refractivity: 123.0441 cm^3
• Polarizability: 41.104755 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.88
• LOG S: -6.38
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7