4-methyl-5-[1-(thiophen-3-ylmethyl)-1H-pyrazol-3-yl]-N-[(3,4,5-trifluorophenyl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 737057
• Molecular Formular: C19H15F3N4S2
• Molecular Mass: 420.4744096
• Monoisotopic Mass: 420.06902316
• SMILES: c1(c2nn(cc2)Cc2cscc2)c(nc(s1)NCc1cc(c(c(c1)F)F)F)C
• Canonical SMILES: Cc1nc(sc1c1ccn(n1)Cc1cscc1)NCc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C19H15F3N4S2/c1-11-18(16-2-4-26(25-16)9-12-3-5-27-10-12)28-19(24-11)23-8-13-6-14(20)17(22)15(21)7-13/h2-7,10H,8-9H2,1H3,(H,23,24)
• InChIKey: AOKLXYRPAWSFLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-[1-(thiophen-3-ylmethyl)-1H-pyrazol-3-yl]-N-[(3,4,5-trifluorophenyl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-methyl-5-[1-(thiophen-3-ylmethyl)pyrazol-3-yl]-N-[(3,4,5-trifluorophenyl)methyl]-1,3-thiazol-2-amine
• Synonyms: 4-methyl-5-[1-(3-thienylmethyl)-1H-pyrazol-3-yl]-N-(3,4,5-trifluorobenzyl)-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.499606
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.034639
• LogD (pH = 7.4): 5.035561
• Log P: 5.0355725
• Molar Refractivity: 115.9569 cm^3
• Polarizability: 39.30483 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.77
• LOG S: -8.02
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 6