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

• ChemBase ID: 355540
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N(CC1OCCC1)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)N(CC1CCCO1)C
• InChI: InChI=1S/C16H24N4O3/c1-12(21)19-6-4-7-20-13(10-19)9-15(17-20)16(22)18(2)11-14-5-3-8-23-14/h9,14H,3-8,10-11H2,1-2H3
• InChIKey: LRVAMJASYLZKNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-methyl-N-(oxolan-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-methyl-N-(oxolan-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-acetyl-N-methyl-N-(tetrahydrofuran-2-ylmethyl)-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): -0.5197363
• LogD (pH = 7.4): -0.51973534
• Log P: -0.51973534
• Molar Refractivity: 97.3037 cm^3
• Polarizability: 32.579937 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -2.32
• LOG S: -0.86
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 3