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

• ChemBase ID: 851502
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)CC(c1ccccc1)C
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)CC(c1ccccc1)C
• InChI: InChI=1S/C22H30N4O/c1-17(18-7-3-2-4-8-18)15-25-11-6-12-26-21(16-25)13-20(24-26)14-23-22(27)19-9-5-10-19/h2-4,7-8,13,17,19H,5-6,9-12,14-16H2,1H3,(H,23,27)
• InChIKey: NBKACLWHSUAFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-phenylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
• IUPAC Traditional name: N-{[5-(2-phenylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
• Synonyms: N-{[5-(2-phenylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.261212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23995623
• LogD (pH = 7.4): 2.0107427
• Log P: 2.7794976
• Molar Refractivity: 119.5124 cm^3
• Polarizability: 41.78771 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: 1.9
• LOG S: -3.5
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6