methyl 5-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 543790
• Molecular Formular: C18H16FN5O3
• Molecular Mass: 369.3497432
• Monoisotopic Mass: 369.12371762
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)OC)CC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C18H16FN5O3/c1-27-18(26)15-8-13-10-23(5-6-24(13)22-15)17(25)14-9-20-21-16(14)11-3-2-4-12(19)7-11/h2-4,7-9H,5-6,10H2,1H3,(H,20,21)
• InChIKey: SYAGAVUKCRZHBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.512816
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8413094
• LogD (pH = 7.4): 1.8410039
• Log P: 1.8413365
• Molar Refractivity: 106.6756 cm^3
• Polarizability: 36.278942 Å^3
• Polar Surface Area: 93.11 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: 2.49
• LOG S: -4.02
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 4