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

• ChemBase ID: 833665
• Molecular Formular: C21H22N6O3
• Molecular Mass: 406.43778
• Monoisotopic Mass: 406.17533859
• SMILES: n12c(nnc1CCN(C(=O)COc1ccccc1)CC2)CNC(=O)c1ccncc1
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2CNC(=O)c1ccncc1)COc1ccccc1
• InChI: InChI=1S/C21H22N6O3/c28-20(15-30-17-4-2-1-3-5-17)26-11-8-18-24-25-19(27(18)13-12-26)14-23-21(29)16-6-9-22-10-7-16/h1-7,9-10H,8,11-15H2,(H,23,29)
• InChIKey: ZIBBZPJUQXZDLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: -0.40386736
• Molar Refractivity: 110.7169 cm^3
• Polarizability: 41.473984 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.977897
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.40698662
• LogD (pH = 7.4): -0.4039069

供应商提供(Chembridge)

• Log P: -0.22
• LOG S: -3.65
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 1