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

• ChemBase ID: 843141
• Molecular Formular: C26H33N5O2
• Molecular Mass: 447.57252
• Monoisotopic Mass: 447.26342532
• SMILES: n12c(nnc1CCN(CC(c1ccccc1)c1ccccc1)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)CC(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C26H33N5O2/c1-20(27-25(32)14-18-33-2)26-29-28-24-13-15-30(16-17-31(24)26)19-23(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,20,23H,13-19H2,1-2H3,(H,27,32)
• InChIKey: RYFCYEXBTLYEGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.940965
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9227325
• LogD (pH = 7.4): 0.57700706
• Log P: 2.3593993
• Molar Refractivity: 131.5509 cm^3
• Polarizability: 50.00832 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: 1.37
• LOG S: -4.35
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8