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

• ChemBase ID: 839429
• Molecular Formular: C10H16N4O
• Molecular Mass: 208.26024
• Monoisotopic Mass: 208.13241115
• SMILES: c1(n2c(nn1)CCNCC2)C1OCCC1
• Canonical SMILES: N1CCc2n(CC1)c(nn2)C1CCCO1
• InChI: InChI=1S/C10H16N4O/c1-2-8(15-7-1)10-13-12-9-3-4-11-5-6-14(9)10/h8,11H,1-7H2
• InChIKey: AXDFUPBFVDLALY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.643832
• LogD (pH = 7.4): -2.1535866
• Log P: -0.6182998
• Molar Refractivity: 57.6115 cm^3
• Polarizability: 21.61841 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.18
• LOG S: 0.68
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 1