4-ethyl-3-(piperidin-3-yl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 449763
• Molecular Formular: C16H20F3N5O
• Molecular Mass: 355.3581096
• Monoisotopic Mass: 355.16199495
• SMILES: n1(c(nn(c1=O)Cc1cnc(C(F)(F)F)cc1)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1ccc(nc1)C(F)(F)F)C1CCCNC1
• InChI: InChI=1S/C16H20F3N5O/c1-2-23-14(12-4-3-7-20-9-12)22-24(15(23)25)10-11-5-6-13(21-8-11)16(17,18)19/h5-6,8,12,20H,2-4,7,9-10H2,1H3
• InChIKey: DRSSYJDHKQSIDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-(piperidin-3-yl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-5-(piperidin-3-yl)-2-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-5-piperidin-3-yl-2-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8613333
• LogD (pH = 7.4): 0.38983902
• Log P: 2.2742865
• Molar Refractivity: 86.0426 cm^3
• Polarizability: 32.148083 Å^3
• Polar Surface Area: 60.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.02
• LOG S: -3.12
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4