N-{3-oxo-3-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propyl}acetamide

• ChemBase ID: 336026
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)CCNC(=O)C)CC2
• Canonical SMILES: CC(=O)NCCC(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C19H25N5O2/c1-15(25)20-11-9-19(26)23-12-10-18-22-21-17(24(18)14-13-23)8-7-16-5-3-2-4-6-16/h2-6H,7-14H2,1H3,(H,20,25)
• InChIKey: MXXPHDCHISGBND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.377583
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.041883193
• LogD (pH = 7.4): -0.041358437
• Log P: -0.04135174
• Molar Refractivity: 100.2635 cm^3
• Polarizability: 37.661945 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.17
• LOG S: -3.25
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6