1-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3,3,3-trifluoropropan-1-one

• ChemBase ID: 847076
• Molecular Formular: C16H21F3N6O
• Molecular Mass: 370.3727496
• Monoisotopic Mass: 370.17289398
• SMILES: n1(c(nnc1C1CCN(C(=O)CC(F)(F)F)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CC(F)(F)F)Cn1cncc1
• InChI: InChI=1S/C16H21F3N6O/c1-2-25-13(10-23-8-5-20-11-23)21-22-15(25)12-3-6-24(7-4-12)14(26)9-16(17,18)19/h5,8,11-12H,2-4,6-7,9-10H2,1H3
• InChIKey: PLXFWWCECKEYQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3,3,3-trifluoropropan-1-one
• IUPAC Traditional name: 1-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3,3,3-trifluoropropan-1-one
• Synonyms: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3,3,3-trifluoropropanoyl)piperidine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.86835
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2462677
• LogD (pH = 7.4): 0.21834478
• Log P: 0.2792016
• Molar Refractivity: 90.663 cm^3
• Polarizability: 32.68052 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 1.19
• LOG S: -2.92