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

• ChemBase ID: 769294
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C19H23N5OS/c1-14-6-7-18(26-14)16-13-17(22-21-16)19(25)24-11-3-2-5-15(24)8-12-23-10-4-9-20-23/h4,6-7,9-10,13,15H,2-3,5,8,11-12H2,1H3,(H,21,22)
• InChIKey: XPFBGHLTELNITO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.96136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1508946
• LogD (pH = 7.4): 3.139708
• Log P: 3.1511817
• Molar Refractivity: 114.8751 cm^3
• Polarizability: 39.917725 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.73
• LOG S: -3.37
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5