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

• ChemBase ID: 393153
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2cc(n3cnnc3)ccc2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C18H21N7O2/c1-2-25-16(21-22-18(25)27)14-6-4-8-23(10-14)17(26)13-5-3-7-15(9-13)24-11-19-20-12-24/h3,5,7,9,11-12,14H,2,4,6,8,10H2,1H3,(H,22,27)
• InChIKey: BARICFNBNMGVLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.133055
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.54679525
• LogD (pH = 7.4): 0.5461969
• Log P: 0.5469405
• Molar Refractivity: 111.4895 cm^3
• Polarizability: 37.593037 Å^3
• Polar Surface Area: 95.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.38
• LOG S: -2.01
• Polar Surface Area: 101.7 Å^2
• Rotatable Bonds: 4