methyl 5-[2-oxo-2-(pyridin-3-yl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 676722
• Molecular Formular: C16H16N4O4
• Molecular Mass: 328.32264
• Monoisotopic Mass: 328.11715501
• SMILES: c1(nn2c(c1)CN(C(=O)C(=O)c1cnccc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C16H16N4O4/c1-24-16(23)13-8-12-10-19(6-3-7-20(12)18-13)15(22)14(21)11-4-2-5-17-9-11/h2,4-5,8-9H,3,6-7,10H2,1H3
• InChIKey: KUASWWOJWVXBKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[2-oxo-2-(pyridin-3-yl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-[2-oxo-2-(pyridin-3-yl)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[oxo(pyridin-3-yl)acetyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.059928615
• LogD (pH = 7.4): 0.06327804
• Log P: 0.06332096
• Molar Refractivity: 95.6576 cm^3
• Polarizability: 31.936241 Å^3
• Polar Surface Area: 94.39 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0
• Log P: -0.1
• LOG S: -2.82
• Polar Surface Area: 94.39 Å^2