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

• ChemBase ID: 359256
• Molecular Formular: C22H24N6O2
• Molecular Mass: 404.46496
• Monoisotopic Mass: 404.19607404
• SMILES: n12c(nnc1CCN(C(=O)c1cc(cc(c1)C)C)CC2)CNC(=O)c1ccncc1
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1CCn2c(CC1)nnc2CNC(=O)c1ccncc1
• InChI: InChI=1S/C22H24N6O2/c1-15-11-16(2)13-18(12-15)22(30)27-8-5-19-25-26-20(28(19)10-9-27)14-24-21(29)17-3-6-23-7-4-17/h3-4,6-7,11-13H,5,8-10,14H2,1-2H3,(H,24,29)
• InChIKey: WGFHLJCFJRUYND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(3,5-dimethylbenzoyl)-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-(3,5-dimethylbenzoyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine-4-carboxamide
• Synonyms: N-{[7-(3,5-dimethylbenzoyl)-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: 13.979014
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.95712686
• LogD (pH = 7.4): 0.96020675
• Log P: 0.96024626
• Molar Refractivity: 115.5077 cm^3
• Polarizability: 42.244095 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.28
• LOG S: -5.58
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4