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

• ChemBase ID: 569067
• Molecular Formular: C26H23FN6O2
• Molecular Mass: 470.4982232
• Monoisotopic Mass: 470.18665223
• SMILES: n12c(nnc1CCN(C(=O)c1cc(c3c(F)cccc3)ccc1)CC2)CNC(=O)c1ccncc1
• Canonical SMILES: O=C(c1cccc(c1)c1ccccc1F)N1CCn2c(CC1)nnc2CNC(=O)c1ccncc1
• InChI: InChI=1S/C26H23FN6O2/c27-22-7-2-1-6-21(22)19-4-3-5-20(16-19)26(35)32-13-10-23-30-31-24(33(23)15-14-32)17-29-25(34)18-8-11-28-12-9-18/h1-9,11-12,16H,10,13-15,17H2,(H,29,34)
• InChIKey: KQZAMAUBIUVCKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[3-(2-fluorophenyl)benzoyl]-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-[3-(2-fluorophenyl)benzoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine-4-carboxamide
• Synonyms: N-({7-[(2'-fluoro-3-biphenylyl)carbonyl]-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: 13.979014
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7202114
• LogD (pH = 7.4): 1.7232913
• Log P: 1.7233307
• Molar Refractivity: 130.7779 cm^3
• Polarizability: 49.30187 Å^3
• Polar Surface Area: 93.01 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: 1.33
• LOG S: -6.66
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5