2-{2-[(4,4,4-trifluorobutan-2-yl)amino]ethyl}-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase ID: 339288
• Molecular Formular: C14H16F3N3O2
• Molecular Mass: 315.2909496
• Monoisotopic Mass: 315.11946143
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCNC(CC(F)(F)F)C
• Canonical SMILES: CC(CC(F)(F)F)NCCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C14H16F3N3O2/c1-9(8-14(15,16)17)18-6-7-20-13(22)11-5-3-2-4-10(11)12(21)19-20/h2-5,9,18H,6-8H2,1H3,(H,19,21)
• InChIKey: DLSQABSZNODKTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4,4,4-trifluorobutan-2-yl)amino]ethyl}-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC Traditional name: 2-{2-[(4,4,4-trifluorobutan-2-yl)amino]ethyl}-3H-phthalazine-1,4-dione
• Synonyms: 2-{2-[(3,3,3-trifluoro-1-methylpropyl)amino]ethyl}-2,3-dihydrophthalazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.778659
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5167487
• LogD (pH = 7.4): 0.20354028
• Log P: 1.311681
• Molar Refractivity: 74.5566 cm^3
• Polarizability: 27.254118 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.17
• LOG S: -3.36
• Polar Surface Area: 66.89 Å^2
• Rotatable Bonds: 5