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

• ChemBase ID: 486989
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)C1CCCCC1
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C17H28N4O2/c1-23-13-17(22)18-11-14-10-16-12-20(8-5-9-21(16)19-14)15-6-3-2-4-7-15/h10,15H,2-9,11-13H2,1H3,(H,18,22)
• InChIKey: JNMOWAHNFSJZDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.330504
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7846576
• LogD (pH = 7.4): -0.011423113
• Log P: 0.80217445
• Molar Refractivity: 101.1406 cm^3
• Polarizability: 34.809216 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.57
• LOG S: -2.02
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5