N-(butan-2-yl)-N-[(2-fluorophenyl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 505149
• Molecular Formular: C20H21FN4O
• Molecular Mass: 352.4053432
• Monoisotopic Mass: 352.16993953
• SMILES: C(=O)(N(Cc1c(F)cccc1)C(CC)C)c1cc(n2cnnc2)ccc1
• Canonical SMILES: CCC(N(C(=O)c1cccc(c1)n1cnnc1)Cc1ccccc1F)C
• InChI: InChI=1S/C20H21FN4O/c1-3-15(2)25(12-17-7-4-5-10-19(17)21)20(26)16-8-6-9-18(11-16)24-13-22-23-14-24/h4-11,13-15H,3,12H2,1-2H3
• InChIKey: VAFXCVKNPMQYES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-N-[(2-fluorophenyl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-N-(sec-butyl)-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-(sec-butyl)-N-(2-fluorobenzyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2368956
• LogD (pH = 7.4): 3.2370298
• Log P: 3.2370315
• Molar Refractivity: 111.6148 cm^3
• Polarizability: 37.81453 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.86
• LOG S: -4.21
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6