[(2S)-1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol

• ChemBase ID: 533627
• Molecular Formular: C21H24FN3OS
• Molecular Mass: 385.4981632
• Monoisotopic Mass: 385.16241162
• SMILES: c1(c(nn(c1)c1c(F)cccc1)c1c(sc(c1)C)C)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C21H24FN3OS/c1-14-10-18(15(2)27-14)21-16(11-24-9-5-6-17(24)13-26)12-25(23-21)20-8-4-3-7-19(20)22/h3-4,7-8,10,12,17,26H,5-6,9,11,13H2,1-2H3/t17-/m0/s1
• InChIKey: DEHRQIGVFZBGFI-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• Synonyms: ((2S)-1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.134889
• LogD (pH = 7.4): 3.8832054
• Log P: 5.0238647
• Molar Refractivity: 108.6649 cm^3
• Polarizability: 42.654022 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.53
• LOG S: -5.27
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5