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

• ChemBase ID: 462718
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: c12n(nc(c1)CNC(=O)COCC)CCCN(C2)C1CCCCC1
• Canonical SMILES: CCOCC(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C18H30N4O2/c1-2-24-14-18(23)19-12-15-11-17-13-21(9-6-10-22(17)20-15)16-7-4-3-5-8-16/h11,16H,2-10,12-14H2,1H3,(H,19,23)
• InChIKey: XJDIOKJINHMUEC-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-ethoxyacetamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-ethoxyacetamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-ethoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.380188
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4278497
• LogD (pH = 7.4): 0.34538493
• Log P: 1.1589824
• Molar Refractivity: 105.8892 cm^3
• Polarizability: 36.647816 Å^3
• Polar Surface Area: 59.39 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: 1.1
• LOG S: -2.58
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6