propyl 2-(phenylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate

• ChemBase ID: 495336
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(nn2c(c1)CN(C(=O)OCCC)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: CCCOC(=O)N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C18H22N4O3/c1-2-11-25-18(24)21-9-6-10-22-15(13-21)12-16(20-22)17(23)19-14-7-4-3-5-8-14/h3-5,7-8,12H,2,6,9-11,13H2,1H3,(H,19,23)
• InChIKey: KOPBPFFYMUTKKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-(phenylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• IUPAC Traditional name: propyl 2-(phenylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• Synonyms: propyl 2-(anilinocarbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.552474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.354189
• LogD (pH = 7.4): 2.3541865
• Log P: 2.3541894
• Molar Refractivity: 106.6069 cm^3
• Polarizability: 35.682186 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -3.96
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5