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

• ChemBase ID: 406837
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: n12c(nnc1CCN(Cc1c(C)cccc1)CC2)CNC(=O)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)NCc1nnc2n1CCN(CC2)Cc1ccccc1C
• InChI: InChI=1S/C21H24N6O/c1-16-4-2-3-5-18(16)15-26-11-8-19-24-25-20(27(19)13-12-26)14-23-21(28)17-6-9-22-10-7-17/h2-7,9-10H,8,11-15H2,1H3,(H,23,28)
• InChIKey: LKQXXZGLDGCYSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(2-methylphenyl)methyl]-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-[(2-methylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine-4-carboxamide
• Synonyms: N-{[7-(2-methylbenzyl)-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: 14.010132
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4639862
• LogD (pH = 7.4): 0.31075215
• Log P: 1.0902293
• Molar Refractivity: 110.1374 cm^3
• Polarizability: 40.835175 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: 0.98
• LOG S: -3.58
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5