5-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 399960
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1Cc1cc(=O)n2c([nH]1)cc(n2)C
• InChI: InChI=1S/C21H26N4O2/c1-15-12-20-22-17(13-21(27)25(20)23-15)14-24-11-3-2-4-18(24)8-5-16-6-9-19(26)10-7-16/h6-7,9-10,12-13,18,22,26H,2-5,8,11,14H2,1H3
• InChIKey: VEBGRLYKHXSGRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 5-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 5-({2-[2-(4-hydroxyphenyl)ethyl]-1-piperidinyl}methyl)-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.150554
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.22391292
• LogD (pH = 7.4): 1.9582752
• Log P: 2.9964101
• Molar Refractivity: 108.2697 cm^3
• Polarizability: 40.292435 Å^3
• Polar Surface Area: 70.39 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: 2.93
• LOG S: -2.79
• Polar Surface Area: 73.63 Å^2
• Rotatable Bonds: 5