N-[(7-{[3-(trifluoromethyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]oxolane-3-carboxamide

• ChemBase ID: 319018
• Molecular Formular: C20H24F3N5O2
• Molecular Mass: 423.4320696
• Monoisotopic Mass: 423.18820969
• SMILES: n12c(nnc1CCN(Cc1cc(C(F)(F)F)ccc1)CC2)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCc1nnc2n1CCN(CC2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N5O2/c21-20(22,23)16-3-1-2-14(10-16)12-27-6-4-17-25-26-18(28(17)8-7-27)11-24-19(29)15-5-9-30-13-15/h1-3,10,15H,4-9,11-13H2,(H,24,29)
• InChIKey: DFZBCXRBNVLUHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-{[3-(trifluoromethyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]oxolane-3-carboxamide
• IUPAC Traditional name: N-[(7-{[3-(trifluoromethyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]oxolane-3-carboxamide
• Synonyms: N-({7-[3-(trifluoromethyl)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.108664
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3318406
• LogD (pH = 7.4): 0.40037706
• Log P: 0.9504989
• Molar Refractivity: 106.552 cm^3
• Polarizability: 39.074596 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.41
• LOG S: -3.42
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5