3-(1H-pyrazol-5-yl)-1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]piperidine

• ChemBase ID: 644830
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: c1(c(n[nH]c1)c1sccc1)C(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(c1c[nH]nc1c1cccs1)N1CCCC(C1)c1[nH]ncc1
• InChI: InChI=1S/C16H17N5OS/c22-16(12-9-18-20-15(12)14-4-2-8-23-14)21-7-1-3-11(10-21)13-5-6-17-19-13/h2,4-6,8-9,11H,1,3,7,10H2,(H,17,19)(H,18,20)
• InChIKey: UUQRJFZFWAKZQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-5-yl)-1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]piperidine
• IUPAC Traditional name: 3-(2H-pyrazol-3-yl)-1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]piperidine
• Synonyms: 3-(1H-pyrazol-5-yl)-1-{[3-(2-thienyl)-1H-pyrazol-4-yl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101625
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8443501
• LogD (pH = 7.4): 1.836137
• Log P: 1.8446233
• Molar Refractivity: 90.6 cm^3
• Polarizability: 34.480473 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: 1.05
• LOG S: -2.48
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3