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

• ChemBase ID: 743555
• Molecular Formular: C18H21N7O3
• Molecular Mass: 383.40444
• Monoisotopic Mass: 383.17058757
• SMILES: n1(nnc2c(c1=O)cccc2)CC(=O)N1CC(c2n(c(=O)[nH]n2)CC)CCC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)Cn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H21N7O3/c1-2-24-16(20-21-18(24)28)12-6-5-9-23(10-12)15(26)11-25-17(27)13-7-3-4-8-14(13)19-22-25/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,21,28)
• InChIKey: ANTTXKFYJKHXIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.133113
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6040332
• LogD (pH = 7.4): 1.6033007
• Log P: 1.6040425
• Molar Refractivity: 104.1731 cm^3
• Polarizability: 37.302162 Å^3
• Polar Surface Area: 110.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.44
• LOG S: -2.93
• Polar Surface Area: 118.77 Å^2
• Rotatable Bonds: 4