4-benzyl-3-[1-(5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 704015
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C2CC(=O)NC2)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NCC(C1)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C19H23N5O3/c25-16-10-15(11-20-16)18(26)23-8-6-14(7-9-23)17-21-22-19(27)24(17)12-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H,20,25)(H,22,27)
• InChIKey: FBOJYUKVBNVXDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.499029
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.12419515
• LogD (pH = 7.4): 0.12387971
• Log P: 0.124199316
• Molar Refractivity: 98.3725 cm^3
• Polarizability: 37.62107 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.83
• LOG S: -1.64
• Polar Surface Area: 100.09 Å^2
• Rotatable Bonds: 4