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

• ChemBase ID: 526403
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C22H30N4O2/c1-2-28-21-10-4-3-7-18(21)15-25-11-6-12-26-20(16-25)13-19(24-26)14-23-22(27)17-8-5-9-17/h3-4,7,10,13,17H,2,5-6,8-9,11-12,14-16H2,1H3,(H,23,27)
• InChIKey: OHMGNRBGXNSTKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9413595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6845127
• LogD (pH = 7.4): 2.1361268
• Log P: 2.3250003
• Molar Refractivity: 121.4976 cm^3
• Polarizability: 42.533836 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