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

• ChemBase ID: 344918
• Molecular Formular: C19H26FN5O2
• Molecular Mass: 375.4404432
• Monoisotopic Mass: 375.20705332
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(F)cc1)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H26FN5O2/c1-14(21-18(26)8-12-27-2)19-23-22-17-7-9-24(10-11-25(17)19)13-15-3-5-16(20)6-4-15/h3-6,14H,7-13H2,1-2H3,(H,21,26)
• InChIKey: YRSXYJVTQSXPFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-methoxypropanamide
• Synonyms: N-{1-[7-(4-fluorobenzyl)-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: 12.899742
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6806791
• LogD (pH = 7.4): 0.07374481
• Log P: 0.7146632
• Molar Refractivity: 102.4457 cm^3
• Polarizability: 38.353188 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.03
• LOG S: -2.77
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6