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}furan-2-carboxamide

• ChemBase ID: 322965
• Molecular Formular: C27H27N5O2
• Molecular Mass: 453.53558
• Monoisotopic Mass: 453.21647513
• SMILES: n12c(nnc1CCNC(=O)c1occc1)CCN(Cc1cc3c(c4c(C3)cccc4)cc1)CC2
• Canonical SMILES: O=C(c1ccco1)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C27H27N5O2/c33-27(24-6-3-15-34-24)28-11-9-25-29-30-26-10-12-31(13-14-32(25)26)18-19-7-8-23-21(16-19)17-20-4-1-2-5-22(20)23/h1-8,15-16H,9-14,17-18H2,(H,28,33)
• InChIKey: YBHNHLNEFGBDHQ-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}furan-2-carboxamide
• 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}furan-2-carboxamide
• 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-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.024112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40845114
• LogD (pH = 7.4): 2.1707
• Log P: 2.8575132
• Molar Refractivity: 133.1588 cm^3
• Polarizability: 50.658817 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.14
• LOG S: -6.22
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6