{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amine

• ChemBase ID: 545745
• Molecular Formular: C23H20F2N6S
• Molecular Mass: 450.5069064
• Monoisotopic Mass: 450.14382211
• SMILES: c12n(nc(s1)C)cc(n2)CNCc1c(nn(c1)c1c(cc(cc1)F)F)c1c(C)cccc1
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CNCc1nc2n(c1)nc(s2)C
• InChI: InChI=1S/C23H20F2N6S/c1-14-5-3-4-6-19(14)22-16(12-30(29-22)21-8-7-17(24)9-20(21)25)10-26-11-18-13-31-23(27-18)32-15(2)28-31/h3-9,12-13,26H,10-11H2,1-2H3
• InChIKey: GXACKBOZMKMRAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amine
• IUPAC Traditional name: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amine
• Synonyms: 1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0343037
• LogD (pH = 7.4): 4.7202206
• Log P: 5.187775
• Molar Refractivity: 141.9881 cm^3
• Polarizability: 46.75605 Å^3
• Polar Surface Area: 60.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.36
• LOG S: -7.04
• Polar Surface Area: 60.04 Å^2
• Rotatable Bonds: 6