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

• ChemBase ID: 628119
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)c1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1C(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-28-19-10-6-5-9-18(19)22(27)25-14-13-21-24-23-20(26(21)16-15-25)12-11-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3
• InChIKey: BVTIHFIDAKCDQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methoxybenzoyl)-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-(2-methoxybenzoyl)-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-(2-methoxybenzoyl)-3-(2-phenylethyl)-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): 2.5228906
• LogD (pH = 7.4): 2.5234153
• Log P: 2.523422
• Molar Refractivity: 109.8943 cm^3
• Polarizability: 40.966675 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.12
• LOG S: -3.75
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5