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

• ChemBase ID: 395130
• Molecular Formular: C15H24N4O3
• Molecular Mass: 308.37606
• Monoisotopic Mass: 308.18484065
• SMILES: c12n(nc(c1)CNC(=O)OCCCC)CCCN(C2)C(=O)C
• Canonical SMILES: CCCCOC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C15H24N4O3/c1-3-4-8-22-15(21)16-10-13-9-14-11-18(12(2)20)6-5-7-19(14)17-13/h9H,3-8,10-11H2,1-2H3,(H,16,21)
• InChIKey: MLCYQAKXFXLZIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.950873
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3470817
• LogD (pH = 7.4): 0.34710953
• Log P: 0.34710997
• Molar Refractivity: 93.4414 cm^3
• Polarizability: 31.660143 Å^3
• Polar Surface Area: 76.46 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: 0.69
• LOG S: -2.04
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6