methyl 4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 458409
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C9H13N3O2/c1-14-9(13)8-5-7-6-10-3-2-4-12(7)11-8/h5,10H,2-4,6H2,1H3
• InChIKey: ZPFCQMQPPWBKRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.848108
• LogD (pH = 7.4): -1.1751137
• Log P: -0.042782087
• Molar Refractivity: 62.6366 cm^3
• Polarizability: 19.688221 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.52
• LOG S: 0.71
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 2