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

• ChemBase ID: 501180
• Molecular Formular: C15H22N6O2
• Molecular Mass: 318.37418
• Monoisotopic Mass: 318.18042397
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1ncc[nH]1
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1ncc[nH]1
• InChI: InChI=1S/C15H22N6O2/c1-23-11-15(22)18-8-12-7-13-9-20(5-2-6-21(13)19-12)10-14-16-3-4-17-14/h3-4,7H,2,5-6,8-11H2,1H3,(H,16,17)(H,18,22)
• InChIKey: IIDGPEWHJNQODF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.456948
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7077997
• LogD (pH = 7.4): -1.4324832
• Log P: -1.3179265
• Molar Refractivity: 97.0208 cm^3
• Polarizability: 32.769222 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.84
• LOG S: -1.26
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 6