5-({3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 791983
• Molecular Formular: C19H21F2N5O
• Molecular Mass: 373.3997464
• Monoisotopic Mass: 373.17141676
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C19H21F2N5O/c20-15-6-5-14(17(21)8-15)4-3-13-2-1-7-25(10-13)11-16-9-18(27)26-19(24-16)22-12-23-26/h5-6,8-9,12-13H,1-4,7,10-11H2,(H,22,23,24)
• InChIKey: MFYWAEBXQOKLRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 5-({3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 5-({3-[2-(2,4-difluorophenyl)ethyl]-1-piperidinyl}methyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Log P: 3.4015994
• Molar Refractivity: 101.654 cm^3
• Polarizability: 36.454082 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.423079
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9792829
• LogD (pH = 7.4): 2.736869

供应商提供(Chembridge)

• Log P: 3.64
• LOG S: -4.02
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1