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

• ChemBase ID: 848051
• Molecular Formular: C21H18ClFN4S
• Molecular Mass: 412.9108232
• Monoisotopic Mass: 412.0924735
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCCc1ncsc1)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCCc1ncsc1
• InChI: InChI=1S/C21H18ClFN4S/c22-20-4-2-1-3-19(20)21-15(11-24-10-9-17-13-28-14-25-17)12-27(26-21)18-7-5-16(23)6-8-18/h1-8,12-14,24H,9-11H2
• InChIKey: IZNYUIVOOBXWIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9743565
• LogD (pH = 7.4): 3.2607992
• Log P: 5.098986
• Molar Refractivity: 111.4513 cm^3
• Polarizability: 44.20855 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.62
• LOG S: -6.16
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 7