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

• ChemBase ID: 425159
• Molecular Formular: C26H33N5O
• Molecular Mass: 431.57312
• Monoisotopic Mass: 431.2685107
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(cc1)CC)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: CCc1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(NC(=O)CCc1ccccc1)C
• InChI: InChI=1S/C26H33N5O/c1-3-21-9-11-23(12-10-21)19-30-16-15-24-28-29-26(31(24)18-17-30)20(2)27-25(32)14-13-22-7-5-4-6-8-22/h4-12,20H,3,13-19H2,1-2H3,(H,27,32)
• InChIKey: KUVSASPVOWNYHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.21596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2768066
• LogD (pH = 7.4): 3.0413692
• Log P: 3.7459686
• Molar Refractivity: 130.0416 cm^3
• Polarizability: 49.323887 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.83
• LOG S: -5.44
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7