N-{2-[7-(9H-fluoren-2-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: 621984
• Molecular Formular: C30H30FN5O
• Molecular Mass: 495.5905032
• Monoisotopic Mass: 495.24343883
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1cc3c(c4c(C3)cccc4)cc1)CC2
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C30H30FN5O/c31-25-8-5-21(6-9-25)18-30(37)32-13-11-28-33-34-29-12-14-35(15-16-36(28)29)20-22-7-10-27-24(17-22)19-23-3-1-2-4-26(23)27/h1-10,17H,11-16,18-20H2,(H,32,37)
• InChIKey: PESUIVSGPZRIGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[7-(9H-fluoren-2-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-(9H-fluoren-2-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-(9H-fluoren-2-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: 14.769666
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4710717
• LogD (pH = 7.4): 3.2333207
• Log P: 3.9201338
• Molar Refractivity: 145.0357 cm^3
• Polarizability: 55.497078 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: 2.93
• LOG S: -7.04
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7