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

• ChemBase ID: 384295
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N(CCC1OCCCC1)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)N(CCC1CCCCO1)C
• InChI: InChI=1S/C18H28N4O3/c1-14(23)21-8-5-9-22-15(13-21)12-17(19-22)18(24)20(2)10-7-16-6-3-4-11-25-16/h12,16H,3-11,13H2,1-2H3
• InChIKey: YPPOGFQYPXURGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.01520789
• LogD (pH = 7.4): -0.015206931
• Log P: -0.015206919
• Molar Refractivity: 106.7701 cm^3
• Polarizability: 36.244015 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.89
• LOG S: -2.29
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4