2-(morpholin-4-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide

• ChemBase ID: 712092
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1c(N2CCOCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1CCOCC1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H23N5O2/c24-18(20-12-14-11-15-13-19-5-6-23(15)21-14)16-3-1-2-4-17(16)22-7-9-25-10-8-22/h1-4,11,19H,5-10,12-13H2,(H,20,24)
• InChIKey: YYPMEQQDSYSRAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide
• IUPAC Traditional name: 2-(morpholin-4-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide
• Synonyms: 2-morpholin-4-yl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.099787
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.617189
• LogD (pH = 7.4): 0.05113467
• Log P: 0.47773567
• Molar Refractivity: 107.6865 cm^3
• Polarizability: 36.12341 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.01
• LOG S: -2.14
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4