3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]-1-(thiophen-2-ylmethyl)piperidine

• ChemBase ID: 380434
• Molecular Formular: C17H25N3S
• Molecular Mass: 303.4655
• Monoisotopic Mass: 303.17691882
• SMILES: c1(c(C2CN(Cc3sccc3)CCC2)[nH]nc1)CC(C)C
• Canonical SMILES: CC(Cc1cn[nH]c1C1CCCN(C1)Cc1cccs1)C
• InChI: InChI=1S/C17H25N3S/c1-13(2)9-15-10-18-19-17(15)14-5-3-7-20(11-14)12-16-6-4-8-21-16/h4,6,8,10,13-14H,3,5,7,9,11-12H2,1-2H3,(H,18,19)
• InChIKey: BPJYMUCQDIIJDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]-1-(thiophen-2-ylmethyl)piperidine
• IUPAC Traditional name: 3-[4-(2-methylpropyl)-2H-pyrazol-3-yl]-1-(thiophen-2-ylmethyl)piperidine
• Synonyms: 3-(4-isobutyl-1H-pyrazol-5-yl)-1-(2-thienylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.367629
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6646863
• LogD (pH = 7.4): 2.1185474
• Log P: 3.976079
• Molar Refractivity: 90.6111 cm^3
• Polarizability: 34.43464 Å^3
• Polar Surface Area: 31.92 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: 4.37
• LOG S: -3.82
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4