N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 332221
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCCc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N4OS/c1-13(2)22-11-15(10-20-22)18(23)19-9-8-17-21-16(12-24-17)14-6-4-3-5-7-14/h3-7,10-13H,8-9H2,1-2H3,(H,19,23)
• InChIKey: WHWJUCVQQDNBLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyrazole-4-carboxamide
• Synonyms: 1-isopropyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.412645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9752777
• LogD (pH = 7.4): 2.975325
• Log P: 2.975326
• Molar Refractivity: 106.7155 cm^3
• Polarizability: 37.414707 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -4.3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6