1-{[5-(3-hydroxy-4-methylbenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidin-3-ol

• ChemBase ID: 599397
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c12n(nc(c1)CN1CC(O)CCC1)CCN(C(=O)c1cc(c(cc1)C)O)C2
• Canonical SMILES: OC1CCCN(C1)Cc1nn2c(c1)CN(CC2)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C20H26N4O3/c1-14-4-5-15(9-19(14)26)20(27)23-7-8-24-17(12-23)10-16(21-24)11-22-6-2-3-18(25)13-22/h4-5,9-10,18,25-26H,2-3,6-8,11-13H2,1H3
• InChIKey: ANKACNLWYPITII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(3-hydroxy-4-methylbenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: 1-{[5-(3-hydroxy-4-methylbenzoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperidin-3-ol
• Synonyms: 1-{[5-(3-hydroxy-4-methylbenzoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.199221
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.34045905
• LogD (pH = 7.4): 1.0245696
• Log P: 1.1802348
• Molar Refractivity: 114.9004 cm^3
• Polarizability: 39.204758 Å^3
• Polar Surface Area: 81.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.77
• LOG S: -1.97
• Polar Surface Area: 81.83 Å^2
• Rotatable Bonds: 3