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

• ChemBase ID: 600107
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C22H30N4O/c1-2-17-7-3-4-8-19(17)15-25-11-6-12-26-21(16-25)13-20(24-26)14-23-22(27)18-9-5-10-18/h3-4,7-8,13,18H,2,5-6,9-12,14-16H2,1H3,(H,23,27)
• InChIKey: LWFMJJLPCDTXPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.122054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0550095
• LogD (pH = 7.4): 2.707614
• Log P: 3.0838535
• Molar Refractivity: 119.928 cm^3
• Polarizability: 41.78486 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: 1.99
• LOG S: -3.57
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6