4-ethyl-3-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 351508
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: n1(c(nn(c1=O)C)C1CN(C/C(=C/c2occc2)/C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C18H26N4O2/c1-4-22-17(19-20(3)18(22)23)15-7-5-9-21(13-15)12-14(2)11-16-8-6-10-24-16/h6,8,10-11,15H,4-5,7,9,12-13H2,1-3H3/b14-11+
• InChIKey: ONNBLRCPAOZJHV-SDNWHVSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-5-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-yl}-2-methyl-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-5-{1-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]piperidin-3-yl}-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.82559955
• LogD (pH = 7.4): 2.3134916
• Log P: 2.5248318
• Molar Refractivity: 94.884 cm^3
• Polarizability: 35.953358 Å^3
• Polar Surface Area: 52.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.52
• LOG S: -2.91
• Polar Surface Area: 56.2 Å^2
• Rotatable Bonds: 5