N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-3-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 572244
• Molecular Formular: C16H16N4OS
• Molecular Mass: 312.38944
• Monoisotopic Mass: 312.10448215
• SMILES: n1(nccc1)c1cc(C(=O)NCc2nc(cs2)CC)ccc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H16N4OS/c1-2-13-11-22-15(19-13)10-17-16(21)12-5-3-6-14(9-12)20-8-4-7-18-20/h3-9,11H,2,10H2,1H3,(H,17,21)
• InChIKey: OAVJMVIAAYMTLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.849106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4215367
• LogD (pH = 7.4): 2.4217167
• Log P: 2.421719
• Molar Refractivity: 86.7612 cm^3
• Polarizability: 33.048836 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.77
• LOG S: -3.84
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5