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

• ChemBase ID: 429371
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: n12c(nnc1CCN(C(=O)c1sc(cc1)C1OCCC1)CC2)C(C)C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C18H24N4O2S/c1-12(2)17-20-19-16-7-8-21(9-10-22(16)17)18(23)15-6-5-14(25-15)13-4-3-11-24-13/h5-6,12-13H,3-4,7-11H2,1-2H3
• InChIKey: RSUZZYPRELFPEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[5-(oxolan-2-yl)thiophene-2-carbonyl]-3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 3-isopropyl-7-[5-(oxolan-2-yl)thiophene-2-carbonyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 3-isopropyl-7-{[5-(tetrahydro-2-furanyl)-2-thienyl]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): 2.031924
• LogD (pH = 7.4): 2.0323634
• Log P: 2.032369
• Molar Refractivity: 98.7619 cm^3
• Polarizability: 36.819447 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: 0.81
• LOG S: -2.52
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3