methyl 5-{[(4-fluorophenyl)carbamoyl]carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 670524
• Molecular Formular: C17H17FN4O4
• Molecular Mass: 360.3396832
• Monoisotopic Mass: 360.12338326
• SMILES: c1(nn2c(c1)CN(C(=O)C(=O)Nc1ccc(F)cc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C17H17FN4O4/c1-26-17(25)14-9-13-10-21(7-2-8-22(13)20-14)16(24)15(23)19-12-5-3-11(18)4-6-12/h3-6,9H,2,7-8,10H2,1H3,(H,19,23)
• InChIKey: IPSLVOTVCZZXRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(4-fluorophenyl)carbamoyl]carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(4-fluorophenyl)carbamoyl]carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[[(4-fluorophenyl)amino](oxo)acetyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.417735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1037575
• LogD (pH = 7.4): 1.1037185
• Log P: 1.1037582
• Molar Refractivity: 102.4911 cm^3
• Polarizability: 33.71669 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -3.0
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 4