N-({5-[(3-ethoxyphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide

• ChemBase ID: 552660
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C22H30N4O2/c1-2-28-21-9-3-6-17(12-21)15-25-10-5-11-26-20(16-25)13-19(24-26)14-23-22(27)18-7-4-8-18/h3,6,9,12-13,18H,2,4-5,7-8,10-11,14-16H2,1H3,(H,23,27)
• InChIKey: HMJZANPFQWMARM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(3-ethoxyphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC Traditional name: N-({5-[(3-ethoxyphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• Synonyms: N-{[5-(3-ethoxybenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.095099
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37320897
• LogD (pH = 7.4): 1.9934559
• Log P: 2.3250003
• Molar Refractivity: 121.4976 cm^3
• Polarizability: 42.533627 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.44
• LOG S: -3.22
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7