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

• ChemBase ID: 706881
• Molecular Formular: C24H28FN5S
• Molecular Mass: 437.5760232
• Monoisotopic Mass: 437.20494514
• SMILES: c1(c(nn(c1)c1c(F)cccc1)c1c(sc(c1)C)C)CN(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: CC(N(Cc1nccn1C)Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F)C
• InChI: InChI=1S/C24H28FN5S/c1-16(2)29(15-23-26-10-11-28(23)5)13-19-14-30(22-9-7-6-8-21(22)25)27-24(19)20-12-17(3)31-18(20)4/h6-12,14,16H,13,15H2,1-5H3
• InChIKey: YXCNWTQBGWTJOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.295561
• LogD (pH = 7.4): 5.6989574
• Log P: 5.9246306
• Molar Refractivity: 126.1199 cm^3
• Polarizability: 49.095127 Å^3
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.98
• LOG S: -4.94
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 6