methyl 5-[(3E)-4-phenylbut-3-enoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 695103
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: c1(nn2c(c1)CN(C(=O)C/C=C/c1ccccc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H21N3O3/c1-25-19(24)17-13-16-14-21(11-6-12-22(16)20-17)18(23)10-5-9-15-7-3-2-4-8-15/h2-5,7-9,13H,6,10-12,14H2,1H3/b9-5+
• InChIKey: MAKMPZLCEYCMAL-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(3E)-4-phenylbut-3-enoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(3E)-4-phenylbut-3-enoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[(3E)-4-phenylbut-3-enoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0114155
• LogD (pH = 7.4): 2.0114157
• Log P: 2.0114157
• Molar Refractivity: 107.243 cm^3
• Polarizability: 36.211197 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.4
• LOG S: -2.87
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 5