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]pyridine-2-carboxamide

• ChemBase ID: 825643
• Molecular Formular: C27H28N6O
• Molecular Mass: 452.55082
• Monoisotopic Mass: 452.23245955
• SMILES: n12c(nnc1CCN(Cc1cc(c3c(C)cccc3)ccc1)CC2)CNC(=O)c1ncccc1
• Canonical SMILES: O=C(c1ccccn1)NCc1nnc2n1CCN(CC2)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C27H28N6O/c1-20-7-2-3-10-23(20)22-9-6-8-21(17-22)19-32-14-12-25-30-31-26(33(25)16-15-32)18-29-27(34)24-11-4-5-13-28-24/h2-11,13,17H,12,14-16,18-19H2,1H3,(H,29,34)
• InChIKey: QINOTRUZPQIMIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.421071
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6691455
• LogD (pH = 7.4): 2.4319599
• Log P: 3.1233048
• Molar Refractivity: 134.9016 cm^3
• Polarizability: 51.80309 Å^3
• Polar Surface Area: 75.94 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: 2.96
• LOG S: -5.89
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6