1-ethyl-5-methyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 400200
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: c1(c(n(nc1)CC)C)C(=O)NC1CN(C(=O)c2sccc2)CCC1
• Canonical SMILES: CCn1ncc(c1C)C(=O)NC1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C17H22N4O2S/c1-3-21-12(2)14(10-18-21)16(22)19-13-6-4-8-20(11-13)17(23)15-7-5-9-24-15/h5,7,9-10,13H,3-4,6,8,11H2,1-2H3,(H,19,22)
• InChIKey: OTVJLSZPVUDENJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-methyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-ethyl-5-methyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxamide
• Synonyms: 1-ethyl-5-methyl-N-[1-(2-thienylcarbonyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.858896
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.509906
• LogD (pH = 7.4): 1.50995
• Log P: 1.5099508
• Molar Refractivity: 105.8967 cm^3
• Polarizability: 34.97553 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.29
• LOG S: -2.83
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4