7-[4-(propan-2-yloxy)benzoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 337357
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: n12c(nnc1)CCN(C(=O)c1ccc(OC(C)C)cc1)CC2
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)N1CCn2c(CC1)nnc2)C
• InChI: InChI=1S/C16H20N4O2/c1-12(2)22-14-5-3-13(4-6-14)16(21)19-8-7-15-18-17-11-20(15)10-9-19/h3-6,11-12H,7-10H2,1-2H3
• InChIKey: VHWDBAPWMYKCAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-(propan-2-yloxy)benzoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-(4-isopropoxybenzoyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-(4-isopropoxybenzoyl)-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): 0.8946737
• LogD (pH = 7.4): 0.8948297
• Log P: 0.8948317
• Molar Refractivity: 85.2981 cm^3
• Polarizability: 31.540705 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: 5
• H Donor: 0
• Log P: 0.41
• LOG S: -2.98
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 2