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

• ChemBase ID: 467802
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: n12c(nnc1CCN(Cc1cc(ccc1)C)CC2)C1OCCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCc2n(CC1)c(nn2)C1CCCO1
• InChI: InChI=1S/C18H24N4O/c1-14-4-2-5-15(12-14)13-21-8-7-17-19-20-18(22(17)10-9-21)16-6-3-11-23-16/h2,4-5,12,16H,3,6-11,13H2,1H3
• InChIKey: RAHDAAOQPFBMSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-methylphenyl)methyl]-3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-[(3-methylphenyl)methyl]-3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-(3-methylbenzyl)-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): -0.46828845
• LogD (pH = 7.4): 1.2964332
• Log P: 2.0026426
• Molar Refractivity: 92.56 cm^3
• Polarizability: 34.79091 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.03
• LOG S: -2.85
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3