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

• ChemBase ID: 712612
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cc(c3ncc[nH]3)ccc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C19H22N6O2/c1-2-25-17(22-23-19(25)27)13-6-10-24(11-7-13)18(26)15-5-3-4-14(12-15)16-20-8-9-21-16/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3,(H,20,21)(H,23,27)
• InChIKey: BESUTBMVCDTYMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.506379
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.83030224
• LogD (pH = 7.4): 1.4658049
• Log P: 1.4946204
• Molar Refractivity: 111.5353 cm^3
• Polarizability: 38.44324 Å^3
• Polar Surface Area: 93.69 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: 1.16
• LOG S: -2.86
• Polar Surface Area: 99.67 Å^2
• Rotatable Bonds: 4