1-(4-hydroxypiperidin-1-yl)-3-[5-(pyridin-4-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propan-1-one

• ChemBase ID: 844931
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: n12c(cc(n1)CCC(=O)N1CCC(CC1)O)CN(CC2)Cc1ccncc1
• Canonical SMILES: OC1CCN(CC1)C(=O)CCc1nn2c(c1)CN(CC2)Cc1ccncc1
• InChI: InChI=1S/C20H27N5O2/c26-19-5-9-24(10-6-19)20(27)2-1-17-13-18-15-23(11-12-25(18)22-17)14-16-3-7-21-8-4-16/h3-4,7-8,13,19,26H,1-2,5-6,9-12,14-15H2
• InChIKey: GPRILQCYJRKINW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxypiperidin-1-yl)-3-[5-(pyridin-4-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propan-1-one
• IUPAC Traditional name: 1-(4-hydroxypiperidin-1-yl)-3-[5-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propan-1-one
• Synonyms: 1-{3-[5-(4-pyridinylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177588
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1233435
• LogD (pH = 7.4): -0.66907626
• Log P: -0.48751846
• Molar Refractivity: 114.693 cm^3
• Polarizability: 39.74658 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.07
• LOG S: -0.99
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5