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

• ChemBase ID: 599423
• Molecular Formular: C16H16N4OS
• Molecular Mass: 312.38944
• Monoisotopic Mass: 312.10448215
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C16H16N4OS/c1-2-12-10-22-14(19-12)9-17-16(21)13-8-18-20-15(13)11-6-4-3-5-7-11/h3-8,10H,2,9H2,1H3,(H,17,21)(H,18,20)
• InChIKey: IWEIOQLVBLUHAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9112015
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6729915
• LogD (pH = 7.4): 2.6718318
• Log P: 2.6731603
• Molar Refractivity: 86.8511 cm^3
• Polarizability: 33.72969 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: 2.81
• LOG S: -3.88
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5