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

• ChemBase ID: 403356
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c12n(nc(c1)CNC(=O)Cc1ccccc1)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)Cc1ccccc1)C
• InChI: InChI=1S/C20H28N4O/c1-16(2)14-23-9-6-10-24-19(15-23)12-18(22-24)13-21-20(25)11-17-7-4-3-5-8-17/h3-5,7-8,12,16H,6,9-11,13-15H2,1-2H3,(H,21,25)
• InChIKey: GKAXPVFVVILQNX-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-phenylacetamide
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-phenylacetamide
• Synonyms: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.362003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6091524
• LogD (pH = 7.4): 1.1442465
• Log P: 2.2556684
• Molar Refractivity: 112.1391 cm^3
• Polarizability: 38.909607 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.68
• LOG S: -3.12
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6