2-[3-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethan-1-ol

• ChemBase ID: 383184
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C22H22N4O2/c27-12-6-16-13-23-20-18(14-24-26(20)15-16)21(28)25-10-8-22(9-11-25)7-5-17-3-1-2-4-19(17)22/h1-5,7,13-15,27H,6,8-12H2
• InChIKey: KGEFOIYQDYMACH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethan-1-ol
• IUPAC Traditional name: 2-[3-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol
• Synonyms: 2-[3-(1'H-spiro[indene-1,4'-piperidin]-1'-ylcarbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.726028
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8139833
• LogD (pH = 7.4): 1.8139865
• Log P: 1.8139867
• Molar Refractivity: 119.8326 cm^3
• Polarizability: 40.309177 Å^3
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.17
• LOG S: -3.1
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 3