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

• ChemBase ID: 485657
• Molecular Formular: C15H25N5O2
• Molecular Mass: 307.3913
• Monoisotopic Mass: 307.20082507
• SMILES: n1(c(=O)n(nc1C1CCNCC1)CCN1C(=O)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN1CCCC1=O)C1CCNCC1
• InChI: InChI=1S/C15H25N5O2/c1-2-19-14(12-5-7-16-8-6-12)17-20(15(19)22)11-10-18-9-3-4-13(18)21/h12,16H,2-11H2,1H3
• InChIKey: FEBJMRWXZLQGCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.40172
• LogD (pH = 7.4): -2.7483215
• Log P: -0.17957862
• Molar Refractivity: 83.3248 cm^3
• Polarizability: 32.016273 Å^3
• Polar Surface Area: 68.25 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: -0.32
• LOG S: -2.48
• Polar Surface Area: 72.16 Å^2
• Rotatable Bonds: 5