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

• ChemBase ID: 349474
• Molecular Formular: C29H30FN5O
• Molecular Mass: 483.5798032
• Monoisotopic Mass: 483.24343883
• SMILES: n12c(nnc1CCN(Cc1cc(c3c(C)cccc3)ccc1)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C29H30FN5O/c1-21-6-2-3-11-26(21)24-9-4-8-23(16-24)20-34-13-12-27-32-33-28(35(27)15-14-34)19-31-29(36)18-22-7-5-10-25(30)17-22/h2-11,16-17H,12-15,18-20H2,1H3,(H,31,36)
• InChIKey: QUBJCJSSOGOUOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-N-[(7-{[3-(2-methylphenyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]acetamide
• IUPAC Traditional name: 2-(3-fluorophenyl)-N-[(7-{[3-(2-methylphenyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]acetamide
• Synonyms: 2-(3-fluorophenyl)-N-({7-[(2'-methyl-3-biphenylyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.731302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6238511
• LogD (pH = 7.4): 3.3866463
• Log P: 4.0779943
• Molar Refractivity: 141.6983 cm^3
• Polarizability: 54.388283 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.4
• LOG S: -6.4
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7