4-{3-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]phenyl}-2-methylbut-3-yn-2-ol

• ChemBase ID: 764210
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: C(=O)(N1CCC(c2c(cn[nH]2)CC)CC1)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C22H27N3O2/c1-4-17-15-23-24-20(17)18-9-12-25(13-10-18)21(26)19-7-5-6-16(14-19)8-11-22(2,3)27/h5-7,14-15,18,27H,4,9-10,12-13H2,1-3H3,(H,23,24)
• InChIKey: QVOMQUXYWDNXQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]phenyl}-2-methylbut-3-yn-2-ol
• IUPAC Traditional name: 4-{3-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]phenyl}-2-methylbut-3-yn-2-ol
• Synonyms: 4-(3-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}phenyl)-2-methylbut-3-yn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.70114
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.050157
• LogD (pH = 7.4): 3.050293
• Log P: 3.0502949
• Molar Refractivity: 106.5043 cm^3
• Polarizability: 40.36251 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.87
• LOG S: -4.32
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5