2-amino-4-ethyl-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 569185
• Molecular Formular: C17H18FN5OS
• Molecular Mass: 359.4211232
• Monoisotopic Mass: 359.12160944
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2ccc(cc2)F)C)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N(Cc1cnn(c1)c1ccc(cc1)F)C)N
• InChI: InChI=1S/C17H18FN5OS/c1-3-14-15(25-17(19)21-14)16(24)22(2)9-11-8-20-23(10-11)13-6-4-12(18)5-7-13/h4-8,10H,3,9H2,1-2H3,(H2,19,21)
• InChIKey: QCPVNUILDGZSLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-ethyl-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-amino-4-ethyl-N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-1,3-thiazole-5-carboxamide
• Synonyms: 2-amino-4-ethyl-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 1.31
• LOG S: -2.94

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.809427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7006533
• LogD (pH = 7.4): 2.7026684
• Log P: 2.7026942
• Molar Refractivity: 96.5051 cm^3
• Polarizability: 35.746067 Å^3
• Polar Surface Area: 77.04 Å^2