1-{3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(thiophen-2-yl)ethan-1-one

• ChemBase ID: 402633
• Molecular Formular: C18H25N3OS
• Molecular Mass: 331.4756
• Monoisotopic Mass: 331.17183344
• SMILES: c1(c(C2CN(C(=O)Cc3sccc3)CCC2)[nH]nc1)CC(C)C
• Canonical SMILES: CC(Cc1cn[nH]c1C1CCCN(C1)C(=O)Cc1cccs1)C
• InChI: InChI=1S/C18H25N3OS/c1-13(2)9-15-11-19-20-18(15)14-5-3-7-21(12-14)17(22)10-16-6-4-8-23-16/h4,6,8,11,13-14H,3,5,7,9-10,12H2,1-2H3,(H,19,20)
• InChIKey: IMASAZLVEKXEQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-{3-[4-(2-methylpropyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-(thiophen-2-yl)ethanone
• Synonyms: 3-(4-isobutyl-1H-pyrazol-5-yl)-1-(2-thienylacetyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1957855
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3127058
• LogD (pH = 7.4): 3.3128383
• Log P: 3.3128402
• Molar Refractivity: 94.9916 cm^3
• Polarizability: 36.03869 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.92
• LOG S: -4.91
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4