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

• ChemBase ID: 688432
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: c1(C(=O)N2CC(c3n(c(=O)[nH]n3)CC)CCC2)cc(oc1C)C(C)C
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C18H26N4O3/c1-5-22-16(19-20-18(22)24)13-7-6-8-21(10-13)17(23)14-9-15(11(2)3)25-12(14)4/h9,11,13H,5-8,10H2,1-4H3,(H,20,24)
• InChIKey: WICFGZLUCWSQPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-{1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-5-[1-(5-isopropyl-2-methylfuran-3-carbonyl)piperidin-3-yl]-2H-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-5-[1-(5-isopropyl-2-methyl-3-furoyl)piperidin-3-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.133055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1710815
• LogD (pH = 7.4): 2.1703491
• Log P: 2.171091
• Molar Refractivity: 95.1333 cm^3
• Polarizability: 35.487625 Å^3
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -2.67
• Polar Surface Area: 84.13 Å^2
• Rotatable Bonds: 4