5-acetyl-N-methyl-N-(2-methylprop-2-en-1-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 819403
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N(CC(=C)C)C
• Canonical SMILES: CC(=C)CN(C(=O)c1cc2n(n1)CCCN(C2)C(=O)C)C
• InChI: InChI=1S/C15H22N4O2/c1-11(2)9-17(4)15(21)14-8-13-10-18(12(3)20)6-5-7-19(13)16-14/h8H,1,5-7,9-10H2,2-4H3
• InChIKey: AYSMPLYQFCFAQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-methyl-N-(2-methylprop-2-en-1-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-methyl-N-(2-methylprop-2-en-1-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-acetyl-N-methyl-N-(2-methylprop-2-en-1-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.03628578
• LogD (pH = 7.4): 0.03628673
• Log P: 0.036286745
• Molar Refractivity: 92.4937 cm^3
• Polarizability: 30.492868 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -1.18
• LOG S: -1.62
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3