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

• ChemBase ID: 793900
• Molecular Formular: C23H30FN5O
• Molecular Mass: 411.5156032
• Monoisotopic Mass: 411.24343883
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(CC2)CC1CC=CCC1
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)CC1CCC=CC1
• InChI: InChI=1S/C23H30FN5O/c24-20-8-6-18(7-9-20)16-23(30)25-12-10-21-26-27-22-11-13-28(14-15-29(21)22)17-19-4-2-1-3-5-19/h1-2,6-9,19H,3-5,10-17H2,(H,25,30)
• InChIKey: GPDCFPCDFJLQGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.764425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.026858
• LogD (pH = 7.4): 0.5590276
• Log P: 2.1822488
• Molar Refractivity: 118.4693 cm^3
• Polarizability: 44.0156 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.27
• LOG S: -4.97
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7