methyl 5-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 339683
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: c1(nn2c(c1)CN(C(=O)C1CN(C(=O)C1)CC=C)CCC2)C(=O)OC
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCCn2c(C1)cc(n2)C(=O)OC
• InChI: InChI=1S/C17H22N4O4/c1-3-5-19-10-12(8-15(19)22)16(23)20-6-4-7-21-13(11-20)9-14(18-21)17(24)25-2/h3,9,12H,1,4-8,10-11H2,2H3
• InChIKey: ORTBNDIUHGIUOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[(1-allyl-5-oxopyrrolidin-3-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.45552588
• LogD (pH = 7.4): -0.45552555
• Log P: -0.45552555
• Molar Refractivity: 101.962 cm^3
• Polarizability: 34.470318 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.88
• LOG S: -2.48
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 5