[(4-ethyl-1,3-thiazol-2-yl)methyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 410640
• Molecular Formular: C16H17FN4S
• Molecular Mass: 316.3963832
• Monoisotopic Mass: 316.11579578
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C16H17FN4S/c1-2-14-10-22-15(20-14)9-18-7-12-8-19-21-16(12)11-3-5-13(17)6-4-11/h3-6,8,10,18H,2,7,9H2,1H3,(H,19,21)
• InChIKey: LCHUPLGSHDEFJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-ethyl-1,3-thiazol-2-yl)methyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: [(4-ethyl-1,3-thiazol-2-yl)methyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• Synonyms: 1-(4-ethyl-1,3-thiazol-2-yl)-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503488
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4348705
• LogD (pH = 7.4): 3.0101414
• Log P: 3.2998946
• Molar Refractivity: 86.3404 cm^3
• Polarizability: 33.90286 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.12
• LOG S: -2.31
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6