4-benzyl-3-{1-[3-(1H-imidazol-4-yl)propanoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 687724
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CCc2nc[nH]c2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1)CCc1c[nH]cn1
• InChI: InChI=1S/C20H24N6O2/c27-18(7-6-17-12-21-14-22-17)25-10-8-16(9-11-25)19-23-24-20(28)26(19)13-15-4-2-1-3-5-15/h1-5,12,14,16H,6-11,13H2,(H,21,22)(H,24,28)
• InChIKey: MHRQWYLHAGLBGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.498114
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.34026015
• LogD (pH = 7.4): 1.0819768
• Log P: 1.1361654
• Molar Refractivity: 104.5263 cm^3
• Polarizability: 39.835056 Å^3
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.16
• LOG S: -3.15
• Polar Surface Area: 99.67 Å^2
• Rotatable Bonds: 6