5-(5-fluoro-1H-indole-2-carbonyl)-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 555378
• Molecular Formular: C18H18FN5O3
• Molecular Mass: 371.3656232
• Monoisotopic Mass: 371.13936768
• SMILES: c1(nn2c(c1)CN(C(=O)c1[nH]c3c(c1)cc(cc3)F)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H18FN5O3/c19-12-1-2-14-11(7-12)8-16(21-14)18(27)23-4-5-24-13(10-23)9-15(22-24)17(26)20-3-6-25/h1-2,7-9,21,25H,3-6,10H2,(H,20,26)
• InChIKey: CEJTUCHMFAHPEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-fluoro-1H-indole-2-carbonyl)-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-(5-fluoro-1H-indole-2-carbonyl)-N-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-[(5-fluoro-1H-indol-2-yl)carbonyl]-N-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.379859
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.10357631
• LogD (pH = 7.4): 0.10357332
• Log P: 0.10357732
• Molar Refractivity: 107.4301 cm^3
• Polarizability: 36.444904 Å^3
• Polar Surface Area: 103.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.47
• LOG S: -2.31
• Polar Surface Area: 103.25 Å^2
• Rotatable Bonds: 4