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

• ChemBase ID: 542601
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(c(n[nH]c1)c1sccc1)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1c[nH]nc1c1cccs1
• InChI: InChI=1S/C18H21N5OS/c1-2-12-10-19-21-16(12)13-5-7-23(8-6-13)18(24)14-11-20-22-17(14)15-4-3-9-25-15/h3-4,9-11,13H,2,5-8H2,1H3,(H,19,21)(H,20,22)
• InChIKey: AYDUNFIFAZQYAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.104856
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.760806
• LogD (pH = 7.4): 2.7526329
• Log P: 2.7610567
• Molar Refractivity: 100.341 cm^3
• Polarizability: 38.081516 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.03
• LOG S: -3.52
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4