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

• ChemBase ID: 355809
• Molecular Formular: C21H26F3N5O2
• Molecular Mass: 437.4586496
• Monoisotopic Mass: 437.20385976
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(CC2)Cc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C(C1CCC1)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C21H26F3N5O2/c22-21(23,24)31-17-6-4-15(5-7-17)14-28-11-9-19-27-26-18(29(19)13-12-28)8-10-25-20(30)16-2-1-3-16/h4-7,16H,1-3,8-14H2,(H,25,30)
• InChIKey: CYSKYHWFPINNHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(7-{[4-(trifluoromethoxy)phenyl]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-{[4-(trifluoromethoxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]cyclobutanecarboxamide
• Synonyms: N-(2-{7-[4-(trifluoromethoxy)benzyl]-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: 15.443457
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3539702
• LogD (pH = 7.4): 2.1197026
• Log P: 2.8327951
• Molar Refractivity: 106.3525 cm^3
• Polarizability: 40.896458 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: 1.03
• LOG S: -4.54
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7