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

• ChemBase ID: 486683
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: n12c(nnc1CCN(Cc1c(OC)cccc1)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: COc1ccccc1CN1CCc2n(CC1)c(nn2)C(NC(=O)CCc1ccccc1)C
• InChI: InChI=1S/C25H31N5O2/c1-19(26-24(31)13-12-20-8-4-3-5-9-20)25-28-27-23-14-15-29(16-17-30(23)25)18-21-10-6-7-11-22(21)32-2/h3-11,19H,12-18H2,1-2H3,(H,26,31)
• InChIKey: DWIDYGTZYITXIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(2-methoxyphenyl)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-[(2-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-phenylpropanamide
• Synonyms: N-{1-[7-(2-methoxybenzyl)-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: 12.985066
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.43109947
• LogD (pH = 7.4): 2.1416893
• Log P: 2.6303072
• Molar Refractivity: 126.8626 cm^3
• Polarizability: 48.226776 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.73
• LOG S: -4.43
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7