3-(1H-imidazol-2-yl)-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase ID: 737559
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C17H19N5OS/c1-11-4-5-15(24-11)13-9-14(21-20-13)17(23)22-8-2-3-12(10-22)16-18-6-7-19-16/h4-7,9,12H,2-3,8,10H2,1H3,(H,18,19)(H,20,21)
• InChIKey: OVUNDPUPELTMGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)-1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]piperidine
• Synonyms: 3-(1H-imidazol-2-yl)-1-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.965959
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6255431
• LogD (pH = 7.4): 2.3276
• Log P: 2.3817122
• Molar Refractivity: 94.2428 cm^3
• Polarizability: 36.24395 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.48
• LOG S: -2.1
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3