3-phenyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 787542
• Molecular Formular: C20H20N4O2S
• Molecular Mass: 380.4634
• Monoisotopic Mass: 380.1306969
• SMILES: c1(C(=O)NC2CN(C(=O)c3sccc3)CCC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)NC1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C20H20N4O2S/c25-19(16-12-21-23-18(16)14-6-2-1-3-7-14)22-15-8-4-10-24(13-15)20(26)17-9-5-11-27-17/h1-3,5-7,9,11-12,15H,4,8,10,13H2,(H,21,23)(H,22,25)
• InChIKey: LAEFTUUXGSRUEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-phenyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-phenyl-N-[1-(2-thienylcarbonyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.924102
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8629377
• LogD (pH = 7.4): 2.8616931
• Log P: 2.862981
• Molar Refractivity: 105.5466 cm^3
• Polarizability: 40.499218 Å^3
• Polar Surface Area: 78.09 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: 2.06
• LOG S: -3.73
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4