4-methoxy-N-{2-[7-(3-phenylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide

• ChemBase ID: 506017
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(CC2)CCCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C25H31N5O2/c1-32-22-11-9-21(10-12-22)25(31)26-15-13-23-27-28-24-14-17-29(18-19-30(23)24)16-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-12H,5,8,13-19H2,1H3,(H,26,31)
• InChIKey: NEWNWJTYDNEXLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-{2-[7-(3-phenylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide
• IUPAC Traditional name: 4-methoxy-N-{2-[7-(3-phenylpropyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide
• Synonyms: 4-methoxy-N-{2-[7-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.072067
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.30582094
• LogD (pH = 7.4): 1.4369702
• Log P: 2.6070516
• Molar Refractivity: 127.7717 cm^3
• Polarizability: 47.93581 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.81
• LOG S: -5.31
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8