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

• ChemBase ID: 752372
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C22H28N4O2/c1-16(27)18-8-6-17(7-9-18)14-25-10-3-11-26-21(15-25)12-20(24-26)13-23-22(28)19-4-2-5-19/h6-9,12,19H,2-5,10-11,13-15H2,1H3,(H,23,28)
• InChIKey: LFVKLOHIVKPGPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.060637
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47417703
• LogD (pH = 7.4): 1.6071697
• Log P: 1.683511
• Molar Refractivity: 120.6886 cm^3
• Polarizability: 41.909046 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: 0.44
• LOG S: -2.35
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6