3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1-[2-(trifluoromethyl)phenyl]urea

• ChemBase ID: 718318
• Molecular Formular: C15H16F3N5O
• Molecular Mass: 339.3156496
• Monoisotopic Mass: 339.13069482
• SMILES: n12nc(cc1CNCC2)CNC(=O)Nc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C(F)(F)F)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H16F3N5O/c16-15(17,18)12-3-1-2-4-13(12)21-14(24)20-8-10-7-11-9-19-5-6-23(11)22-10/h1-4,7,19H,5-6,8-9H2,(H2,20,21,24)
• InChIKey: BTCXDAJBIQTUAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1-[2-(trifluoromethyl)phenyl]urea
• IUPAC Traditional name: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1-[2-(trifluoromethyl)phenyl]urea
• Synonyms: N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-N'-[2-(trifluoromethyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.252184
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.57531685
• LogD (pH = 7.4): 1.0929874
• Log P: 1.5195652
• Molar Refractivity: 94.6184 cm^3
• Polarizability: 30.153927 Å^3
• Polar Surface Area: 70.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.17
• LOG S: -2.67
• Polar Surface Area: 70.98 Å^2
• Rotatable Bonds: 4