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

• ChemBase ID: 666002
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c12n(nc(c1)CNC(=O)C(=O)c1ccccc1)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)C(=O)c1ccccc1)C
• InChI: InChI=1S/C20H26N4O2/c1-15(2)13-23-9-6-10-24-18(14-23)11-17(22-24)12-21-20(26)19(25)16-7-4-3-5-8-16/h3-5,7-8,11,15H,6,9-10,12-14H2,1-2H3,(H,21,26)
• InChIKey: XTKPOLZPZOBIGI-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-oxo-2-phenylacetamide
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-oxo-2-phenylacetamide
• Synonyms: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-oxo-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.183066
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2032002
• LogD (pH = 7.4): 1.5408602
• Log P: 2.1351619
• Molar Refractivity: 113.0292 cm^3
• Polarizability: 38.95382 Å^3
• Polar Surface Area: 67.23 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: 1.74
• LOG S: -3.27
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6