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

• ChemBase ID: 615959
• Molecular Formular: C20H25N7O2
• Molecular Mass: 395.4582
• Monoisotopic Mass: 395.20697308
• SMILES: c1(nnn(c1C)Cc1ccccc1)C(=O)N1CC(c2n(c(=O)[nH]n2)CC)CCC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)c1nnn(c1C)Cc1ccccc1
• InChI: InChI=1S/C20H25N7O2/c1-3-26-18(22-23-20(26)29)16-10-7-11-25(13-16)19(28)17-14(2)27(24-21-17)12-15-8-5-4-6-9-15/h4-6,8-9,16H,3,7,10-13H2,1-2H3,(H,23,29)
• InChIKey: WICHWYXTTZVKTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.13305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1010869
• LogD (pH = 7.4): 2.1003547
• Log P: 2.1010966
• Molar Refractivity: 119.9756 cm^3
• Polarizability: 40.45868 Å^3
• Polar Surface Area: 95.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.86
• LOG S: -2.66
• Polar Surface Area: 101.7 Å^2
• Rotatable Bonds: 5