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

• ChemBase ID: 394163
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: n12nc(cc1CNCC2)CNC(=O)CN1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(CN1CCC(CC1)c1ccccc1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H27N5O/c26-20(22-13-18-12-19-14-21-8-11-25(19)23-18)15-24-9-6-17(7-10-24)16-4-2-1-3-5-16/h1-5,12,17,21H,6-11,13-15H2,(H,22,26)
• InChIKey: YCGUUWJCKYAMFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.829029
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.110849
• LogD (pH = 7.4): 0.15979706
• Log P: 0.8967055
• Molar Refractivity: 113.7275 cm^3
• Polarizability: 39.628197 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.41
• LOG S: -2.13
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5