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

• ChemBase ID: 554027
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(cc1)C(C)C)C1OCCC1
• Canonical SMILES: CC(c1ccc(cc1)CN1CCn2c(CC1)nnc2C1CCCO1)C
• InChI: InChI=1S/C20H28N4O/c1-15(2)17-7-5-16(6-8-17)14-23-10-9-19-21-22-20(24(19)12-11-23)18-4-3-13-25-18/h5-8,15,18H,3-4,9-14H2,1-2H3
• InChIKey: HJCCAGZFUKWYQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxolan-2-yl)-7-{[4-(propan-2-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-[(4-isopropylphenyl)methyl]-3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-(4-isopropylbenzyl)-3-(tetrahydro-2-furanyl)-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): 0.27756968
• LogD (pH = 7.4): 2.0406196
• Log P: 2.7342305
• Molar Refractivity: 101.7096 cm^3
• Polarizability: 38.473824 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.96
• LOG S: -3.51
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3