1-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-4-(pyridin-2-yl)piperidin-4-ol

• ChemBase ID: 609678
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)CC)C(=O)N1CCC(CC1)(c1ncccc1)O
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCC(CC1)(O)c1ccccn1
• InChI: InChI=1S/C22H24N4O2/c1-2-16-6-8-17(9-7-16)18-15-19(25-24-18)21(27)26-13-10-22(28,11-14-26)20-5-3-4-12-23-20/h3-9,12,15,28H,2,10-11,13-14H2,1H3,(H,24,25)
• InChIKey: JZGQAASDJCCDAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-4-(pyridin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-[5-(4-ethylphenyl)-2H-pyrazole-3-carbonyl]-4-(pyridin-2-yl)piperidin-4-ol
• Synonyms: 1-{[3-(4-ethylphenyl)-1H-pyrazol-5-yl]carbonyl}-4-(2-pyridinyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.40804
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.580169
• LogD (pH = 7.4): 2.6162908
• Log P: 2.6209683
• Molar Refractivity: 108.5987 cm^3
• Polarizability: 42.321518 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.94
• LOG S: -6.11
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3