4-ethyl-3-{1-[2-(1H-pyrrol-1-yl)pentanoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 728045
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C(n2cccc2)CCC)CC1)CC
• Canonical SMILES: CCCC(C(=O)N1CCC(CC1)c1n[nH]c(=O)n1CC)n1cccc1
• InChI: InChI=1S/C18H27N5O2/c1-3-7-15(21-10-5-6-11-21)17(24)22-12-8-14(9-13-22)16-19-20-18(25)23(16)4-2/h5-6,10-11,14-15H,3-4,7-9,12-13H2,1-2H3,(H,20,25)
• InChIKey: ZLQPONSTNMEFBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.509678
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2481322
• LogD (pH = 7.4): 2.2478242
• Log P: 2.248136
• Molar Refractivity: 95.5817 cm^3
• Polarizability: 36.659412 Å^3
• Polar Surface Area: 69.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.08
• LOG S: -2.64
• Polar Surface Area: 75.92 Å^2
• Rotatable Bonds: 6