N-{[7-(9H-fluoren-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine-4-carboxamide

• ChemBase ID: 429204
• Molecular Formular: C27H26N6O
• Molecular Mass: 450.53494
• Monoisotopic Mass: 450.21680948
• SMILES: n12c(nnc1CCN(Cc1cc3c(c4c(C3)cccc4)cc1)CC2)CNC(=O)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)NCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C27H26N6O/c34-27(20-7-10-28-11-8-20)29-17-26-31-30-25-9-12-32(13-14-33(25)26)18-19-5-6-24-22(15-19)16-21-3-1-2-4-23(21)24/h1-8,10-11,15H,9,12-14,16-18H2,(H,29,34)
• InChIKey: YAIOBFAFCWFYFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(9H-fluoren-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine-4-carboxamide
• IUPAC Traditional name: N-{[7-(9H-fluoren-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine-4-carboxamide
• Synonyms: N-{[7-(9H-fluoren-2-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010045
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.10548845
• LogD (pH = 7.4): 1.65918
• Log P: 2.3425815
• Molar Refractivity: 133.9116 cm^3
• Polarizability: 51.059105 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.46
• LOG S: -5.68
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5