{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-(1H-imidazol-4-yl)ethyl]amine

• ChemBase ID: 381283
• Molecular Formular: C21H22FN5S
• Molecular Mass: 395.4962832
• Monoisotopic Mass: 395.15799495
• SMILES: n1(nc(c2c(sc(c2)C)C)c(c1)CNCCc1nc[nH]c1)c1c(F)cccc1
• Canonical SMILES: Cc1sc(c(c1)c1nn(cc1CNCCc1c[nH]cn1)c1ccccc1F)C
• InChI: InChI=1S/C21H22FN5S/c1-14-9-18(15(2)28-14)21-16(10-23-8-7-17-11-24-13-25-17)12-27(26-21)20-6-4-3-5-19(20)22/h3-6,9,11-13,23H,7-8,10H2,1-2H3,(H,24,25)
• InChIKey: STHZEIOPVQFWFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-(1H-imidazol-4-yl)ethyl]amine
• IUPAC Traditional name: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}[2-(1H-imidazol-4-yl)ethyl]amine
• Synonyms: N-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(1H-imidazol-4-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.453796
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.033264
• LogD (pH = 7.4): 2.7320333
• Log P: 4.789842
• Molar Refractivity: 111.6113 cm^3
• Polarizability: 43.571484 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.99
• LOG S: -5.71
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 7