3-(oxolan-2-yl)-7-[1-(trifluoromethyl)cyclopropanecarbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 597156
• Molecular Formular: C15H19F3N4O2
• Molecular Mass: 344.3321696
• Monoisotopic Mass: 344.14601053
• SMILES: C1(C(=O)N2CCc3n(c(nn3)C3OCCC3)CC2)(C(F)(F)F)CC1
• Canonical SMILES: O=C(C1(CC1)C(F)(F)F)N1CCc2n(CC1)c(nn2)C1CCCO1
• InChI: InChI=1S/C15H19F3N4O2/c16-15(17,18)14(4-5-14)13(23)21-6-3-11-19-20-12(22(11)8-7-21)10-2-1-9-24-10/h10H,1-9H2
• InChIKey: LVCFTLSYRUTLKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxolan-2-yl)-7-[1-(trifluoromethyl)cyclopropanecarbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 3-(oxolan-2-yl)-7-[1-(trifluoromethyl)cyclopropanecarbonyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 3-(tetrahydrofuran-2-yl)-7-{[1-(trifluoromethyl)cyclopropyl]carbonyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.69184077
• LogD (pH = 7.4): 0.69187963
• Log P: 0.6918801
• Molar Refractivity: 80.0101 cm^3
• Polarizability: 29.42402 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.48
• LOG S: -2.61
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 2