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

• ChemBase ID: 363774
• Molecular Formular: C20H26FN5O
• Molecular Mass: 371.4517432
• Monoisotopic Mass: 371.2121387
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(Cc1c(F)cccc1)CC2
• Canonical SMILES: O=C(C1CCC1)NCCc1nnc2n1CCN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C20H26FN5O/c21-17-7-2-1-4-16(17)14-25-11-9-19-24-23-18(26(19)13-12-25)8-10-22-20(27)15-5-3-6-15/h1-2,4,7,15H,3,5-6,8-14H2,(H,22,27)
• InChIKey: WJBYTKHOECKGCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.306388
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8311489
• LogD (pH = 7.4): 0.9200585
• Log P: 1.5443854
• Molar Refractivity: 103.4986 cm^3
• Polarizability: 38.74864 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.15
• LOG S: -3.56
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6