3-fluoro-N-[(7-{[4-(2-hydroxyethoxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]benzamide

• ChemBase ID: 405112
• Molecular Formular: C23H26FN5O3
• Molecular Mass: 439.4826432
• Monoisotopic Mass: 439.20196794
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(cc1)OCCO)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNC(=O)c1cccc(c1)F
• InChI: InChI=1S/C23H26FN5O3/c24-19-3-1-2-18(14-19)23(31)25-15-22-27-26-21-8-9-28(10-11-29(21)22)16-17-4-6-20(7-5-17)32-13-12-30/h1-7,14,30H,8-13,15-16H2,(H,25,31)
• InChIKey: BPMOSBSIOCFVQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-[(7-{[4-(2-hydroxyethoxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]benzamide
• IUPAC Traditional name: 3-fluoro-N-[(7-{[4-(2-hydroxyethoxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]benzamide
• Synonyms: 3-fluoro-N-({7-[4-(2-hydroxyethoxy)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.120902
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3934107
• LogD (pH = 7.4): 0.3726588
• Log P: 1.0894089
• Molar Refractivity: 120.225 cm^3
• Polarizability: 44.652573 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.67
• LOG S: -4.14
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 8