1-[(2-fluorophenyl)methyl]-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 314916
• Molecular Formular: C21H19FN6O
• Molecular Mass: 390.4135632
• Monoisotopic Mass: 390.16043748
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1F)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H19FN6O/c1-26(13-16-6-4-8-18(12-16)28-11-5-10-23-28)21(29)20-15-27(25-24-20)14-17-7-2-3-9-19(17)22/h2-12,15H,13-14H2,1H3
• InChIKey: SMCHEPPDTFOJCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-fluorobenzyl)-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3814821
• LogD (pH = 7.4): 3.3815386
• Log P: 3.3815393
• Molar Refractivity: 119.6215 cm^3
• Polarizability: 40.473305 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.54
• LOG S: -4.8
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6