N-methyl-4-(1H-1,2,4-triazol-3-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}benzamide

• ChemBase ID: 526317
• Molecular Formular: C18H15F3N4O
• Molecular Mass: 360.3331096
• Monoisotopic Mass: 360.11979578
• SMILES: C(c1cc(CN(C(=O)c2ccc(c3nc[nH]n3)cc2)C)ccc1)(F)(F)F
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1n[nH]cn1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N4O/c1-25(10-12-3-2-4-15(9-12)18(19,20)21)17(26)14-7-5-13(6-8-14)16-22-11-23-24-16/h2-9,11H,10H2,1H3,(H,22,23,24)
• InChIKey: QIQQMUONLBQDPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-(1H-1,2,4-triazol-3-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}benzamide
• IUPAC Traditional name: N-methyl-4-(1H-1,2,4-triazol-3-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}benzamide
• Synonyms: N-methyl-4-(1H-1,2,4-triazol-3-yl)-N-[3-(trifluoromethyl)benzyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4405155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8159652
• LogD (pH = 7.4): 3.8121912
• Log P: 3.816057
• Molar Refractivity: 103.7887 cm^3
• Polarizability: 33.672115 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.7
• LOG S: -4.13
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5