4,4,4-trifluoro-1-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}butan-1-one

• ChemBase ID: 327375
• Molecular Formular: C16H21F3N6O
• Molecular Mass: 370.3727496
• Monoisotopic Mass: 370.17289398
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCC(F)(F)F)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cccn1)CCC(F)(F)F
• InChI: InChI=1S/C16H21F3N6O/c1-23-13(11-25-8-2-7-20-25)21-22-15(23)12-4-9-24(10-5-12)14(26)3-6-16(17,18)19/h2,7-8,12H,3-6,9-11H2,1H3
• InChIKey: SLRIEFBTIFFFQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-1-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}butan-1-one
• IUPAC Traditional name: 4,4,4-trifluoro-1-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}butan-1-one
• Synonyms: 4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4,4,4-trifluorobutanoyl)piperidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.51506066
• LogD (pH = 7.4): 0.5153471
• Log P: 0.51535076
• Molar Refractivity: 101.4181 cm^3
• Polarizability: 32.674854 Å^3
• Polar Surface Area: 68.84 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 0.92
• LOG S: -2.69
• Polar Surface Area: 68.84 Å^2