5-{1-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl}-4-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 321950
• Molecular Formular: C24H21FN6S
• Molecular Mass: 444.5271432
• Monoisotopic Mass: 444.15324392
• SMILES: c1(c2nn(cc2)Cc2ccc(F)cc2)c(nc(s1)NCc1c(n[nH]c1)c1ccccc1)C
• Canonical SMILES: Fc1ccc(cc1)Cn1ccc(n1)c1sc(nc1C)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C24H21FN6S/c1-16-23(21-11-12-31(30-21)15-17-7-9-20(25)10-8-17)32-24(28-16)26-13-19-14-27-29-22(19)18-5-3-2-4-6-18/h2-12,14H,13,15H2,1H3,(H,26,28)(H,27,29)
• InChIKey: UKQVOJBRGWADLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl}-4-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-{1-[(4-fluorophenyl)methyl]pyrazol-3-yl}-4-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3-thiazol-2-amine
• Synonyms: 5-[1-(4-fluorobenzyl)-1H-pyrazol-3-yl]-4-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.119448
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.30594
• LogD (pH = 7.4): 5.3069735
• Log P: 5.306987
• Molar Refractivity: 136.8699 cm^3
• Polarizability: 48.95649 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.87
• LOG S: -7.97
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 7