1'-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 549000
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: Cn1nc(cc1C(=O)N1CCC2(CC1)C(O)Cc1c2cccc1)c1ccccc1
• InChI: InChI=1S/C24H25N3O2/c1-26-21(16-20(25-26)17-7-3-2-4-8-17)23(29)27-13-11-24(12-14-27)19-10-6-5-9-18(19)15-22(24)28/h2-10,16,22,28H,11-15H2,1H3
• InChIKey: OEFYHLUIDBOVGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: 1'-(2-methyl-5-phenylpyrazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: 1'-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.484296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0422819
• LogD (pH = 7.4): 3.0422957
• Log P: 3.042296
• Molar Refractivity: 124.4901 cm^3
• Polarizability: 44.265503 Å^3
• Polar Surface Area: 58.36 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 1.99
• LOG S: -3.72
• Polar Surface Area: 58.36 Å^2