6-cyano-N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyridine-3-carboxamide

• ChemBase ID: 835690
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c12n(nc(c1)CNC(=O)c1cnc(C#N)cc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C20H22N6O2/c21-10-16-6-5-15(11-22-16)19(27)23-12-17-9-18-13-25(7-2-8-26(18)24-17)20(28)14-3-1-4-14/h5-6,9,11,14H,1-4,7-8,12-13H2,(H,23,27)
• InChIKey: DHYWSEUSDPWNBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyano-N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-cyano-N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyridine-3-carboxamide
• Synonyms: 6-cyano-N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.419498
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.50670415
• LogD (pH = 7.4): 0.5067325
• Log P: 0.50673324
• Molar Refractivity: 113.8076 cm^3
• Polarizability: 38.705727 Å^3
• Polar Surface Area: 103.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.45
• LOG S: -2.61
• Polar Surface Area: 103.91 Å^2
• Rotatable Bonds: 4