N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase ID: 739725
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1nn2c(c1)CN(C(=O)C)CCC2
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C)C
• InChI: InChI=1S/C17H23N5O3/c1-4-15-19-11(2)16(25-15)17(24)18-9-13-8-14-10-21(12(3)23)6-5-7-22(14)20-13/h8H,4-7,9-10H2,1-3H3,(H,18,24)
• InChIKey: SSOAAQJPSYOVNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.756758
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9250716
• LogD (pH = 7.4): -0.925043
• Log P: -0.92504245
• Molar Refractivity: 102.8607 cm^3
• Polarizability: 34.376583 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.04
• LOG S: -2.14
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 4