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

• ChemBase ID: 464420
• Molecular Formular: C25H23FN6OS
• Molecular Mass: 474.5531232
• Monoisotopic Mass: 474.16380861
• SMILES: c1(c2nn(cc2)Cc2c(F)cccc2)c(nc(s1)NCc1c(n[nH]c1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNc1nc(c(s1)c1ccn(n1)Cc1ccccc1F)C
• InChI: InChI=1S/C25H23FN6OS/c1-16-24(22-11-12-32(31-22)15-18-5-3-4-6-21(18)26)34-25(29-16)27-13-19-14-28-30-23(19)17-7-9-20(33-2)10-8-17/h3-12,14H,13,15H2,1-2H3,(H,27,29)(H,28,30)
• InChIKey: VIZXNROBWKNAPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.141748
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.148252
• LogD (pH = 7.4): 5.149302
• Log P: 5.1493154
• Molar Refractivity: 143.3331 cm^3
• Polarizability: 51.468517 Å^3
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.9
• LOG S: -7.68
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 7