N-[1-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 671573
• Molecular Formular: C20H26N4O2S
• Molecular Mass: 386.51104
• Monoisotopic Mass: 386.17764709
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(C#CC(O)(C)C)cc2)CC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C20H26N4O2S/c1-15(25)22-19-7-11-21-24(19)16-8-12-23(13-9-16)14-18-5-4-17(27-18)6-10-20(2,3)26/h4-5,7,11,16,26H,8-9,12-14H2,1-3H3,(H,22,25)
• InChIKey: GCMUGCLBNXTARS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: N-[2-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-4-yl)pyrazol-3-yl]acetamide
• Synonyms: N-[1-(1-{[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thienyl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.67
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 0.69

JChem

• Molar Refractivity: 117.3202 cm^3
• Polarizability: 40.773697 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.329856
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7602393
• LogD (pH = 7.4): 1.0129908
• Log P: 1.9283532