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

• ChemBase ID: 419960
• Molecular Formular: C24H35N5O
• Molecular Mass: 409.5676
• Monoisotopic Mass: 409.28416077
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(CC2)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C24H35N5O/c30-24(21-11-5-2-6-12-21)25-15-13-22-26-27-23-14-17-28(18-19-29(22)23)16-7-10-20-8-3-1-4-9-20/h1,3-4,8-9,21H,2,5-7,10-19H2,(H,25,30)
• InChIKey: ZXTZTUTXDHKSIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.649414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11117806
• LogD (pH = 7.4): 1.8539692
• Log P: 3.0240507
• Molar Refractivity: 121.8402 cm^3
• Polarizability: 46.36459 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -5.04
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8