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

• ChemBase ID: 314658
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1ncc[nH]1
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1ncc[nH]1
• InChI: InChI=1S/C17H24N6O/c24-17(13-3-1-4-13)20-10-14-9-15-11-22(7-2-8-23(15)21-14)12-16-18-5-6-19-16/h5-6,9,13H,1-4,7-8,10-12H2,(H,18,19)(H,20,24)
• InChIKey: GMLQYJINGZWATG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.599
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3093137
• LogD (pH = 7.4): -0.03399564
• Log P: 0.080559924
• Molar Refractivity: 102.5676 cm^3
• Polarizability: 35.003487 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.77
• LOG S: -2.25
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5