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

• ChemBase ID: 692943
• Molecular Formular: C21H24FN3OS
• Molecular Mass: 385.4981632
• Monoisotopic Mass: 385.16241162
• SMILES: c1(c(nn(c1)c1c(F)cccc1)c1c(sc(c1)C)C)CN(C1CCOC1)C
• Canonical SMILES: CN(C1COCC1)Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C21H24FN3OS/c1-14-10-18(15(2)27-14)21-16(11-24(3)17-8-9-26-13-17)12-25(23-21)20-7-5-4-6-19(20)22/h4-7,10,12,17H,8-9,11,13H2,1-3H3
• InChIKey: OJEVOHRVDYDNQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3342695
• LogD (pH = 7.4): 4.0960913
• Log P: 5.1496286
• Molar Refractivity: 108.7715 cm^3
• Polarizability: 42.727215 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.59
• LOG S: -4.42
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5