3-cyclopropyl-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 862835
• Molecular Formular: C13H16N4OS
• Molecular Mass: 276.35734
• Monoisotopic Mass: 276.10448215
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C13H16N4OS/c1-2-9-7-19-12(15-9)6-14-13(18)11-5-10(16-17-11)8-3-4-8/h5,7-8H,2-4,6H2,1H3,(H,14,18)(H,16,17)
• InChIKey: FHICIFPHODTYAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-cyclopropyl-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.709682
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4710088
• LogD (pH = 7.4): 1.469178
• Log P: 1.4712521
• Molar Refractivity: 73.9551 cm^3
• Polarizability: 27.556965 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.45
• LOG S: -3.31
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5