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

• ChemBase ID: 358826
• Molecular Formular: C14H22N4O4
• Molecular Mass: 310.34888
• Monoisotopic Mass: 310.1641052
• SMILES: c12n(nc(c1)CNC(=O)OCCOC)CCCN(C2)C(=O)C
• Canonical SMILES: COCCOC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C14H22N4O4/c1-11(19)17-4-3-5-18-13(10-17)8-12(16-18)9-15-14(20)22-7-6-21-2/h8H,3-7,9-10H2,1-2H3,(H,15,20)
• InChIKey: GHBZCUKLRDJILS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.781077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0237929
• LogD (pH = 7.4): -1.0237651
• Log P: -1.0237645
• Molar Refractivity: 90.6113 cm^3
• Polarizability: 30.565742 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.89
• LOG S: -2.01
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 6