N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase ID: 729417
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c12n(nc(c1)CNC(=O)Cn1c(=O)cccc1)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)Cn1ccccc1=O)C
• InChI: InChI=1S/C19H27N5O2/c1-15(2)12-22-7-5-9-24-17(13-22)10-16(21-24)11-20-18(25)14-23-8-4-3-6-19(23)26/h3-4,6,8,10,15H,5,7,9,11-14H2,1-2H3,(H,20,25)
• InChIKey: QJMRBBKDAGFOHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(2-oxopyridin-1-yl)acetamide
• Synonyms: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-(2-oxopyridin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.742675
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5016248
• LogD (pH = 7.4): -0.7482263
• Log P: 0.36319566
• Molar Refractivity: 113.8001 cm^3
• Polarizability: 38.525734 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.08
• LOG S: -3.05
• Polar Surface Area: 72.16 Å^2
• Rotatable Bonds: 6