4-[5-(morpholin-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase ID: 486710
• Molecular Formular: C16H18F3N5O2
• Molecular Mass: 369.3416296
• Monoisotopic Mass: 369.1412595
• SMILES: n1c(n(nc1c1ccc(C(=O)N)cc1)CC(F)(F)F)CC1OCCNC1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nn(c(n1)CC1CNCCO1)CC(F)(F)F
• InChI: InChI=1S/C16H18F3N5O2/c17-16(18,19)9-24-13(7-12-8-21-5-6-26-12)22-15(23-24)11-3-1-10(2-4-11)14(20)25/h1-4,12,21H,5-9H2,(H2,20,25)
• InChIKey: MOQYSZRXSJJMJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(morpholin-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC Traditional name: 4-[5-(morpholin-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]benzamide
• Synonyms: 4-[5-(morpholin-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.912278
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.257663
• LogD (pH = 7.4): 0.4932388
• Log P: 1.402689
• Molar Refractivity: 110.0942 cm^3
• Polarizability: 32.948597 Å^3
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.98
• LOG S: -2.73
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 6