4-ethyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 515682
• Molecular Formular: C18H25FN4O3
• Molecular Mass: 364.4145032
• Monoisotopic Mass: 364.1910689
• SMILES: n1(c(nn(c1=O)Cc1c(cc(c(c1)OC)OC)F)C1CNCCC1)CC
• Canonical SMILES: COc1cc(Cn2nc(n(c2=O)CC)C2CCCNC2)c(cc1OC)F
• InChI: InChI=1S/C18H25FN4O3/c1-4-22-17(12-6-5-7-20-10-12)21-23(18(22)24)11-13-8-15(25-2)16(26-3)9-14(13)19/h8-9,12,20H,4-7,10-11H2,1-3H3
• InChIKey: PWHKAZKWGCMCIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-2-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-2-(2-fluoro-4,5-dimethoxybenzyl)-5-piperidin-3-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0799971
• LogD (pH = 7.4): 0.1711721
• Log P: 2.0556195
• Molar Refractivity: 95.7406 cm^3
• Polarizability: 36.642956 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.45
• LOG S: -2.24
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 6