4-{5-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]thiophen-2-yl}-2-methylbut-3-yn-2-ol

• ChemBase ID: 851085
• Molecular Formular: C22H23F2N3OS
• Molecular Mass: 415.4993264
• Monoisotopic Mass: 415.15298981
• SMILES: n1(c(c(cn1)C(NCc1sc(C#CC(O)(C)C)cc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1ccc(s1)C#CC(O)(C)C)C
• InChI: InChI=1S/C22H23F2N3OS/c1-14(25-12-18-7-6-17(29-18)9-10-22(3,4)28)19-13-26-27(15(19)2)21-8-5-16(23)11-20(21)24/h5-8,11,13-14,25,28H,12H2,1-4H3
• InChIKey: FILCXVRIQARGRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]thiophen-2-yl}-2-methylbut-3-yn-2-ol
• IUPAC Traditional name: 4-{5-[({1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}amino)methyl]thiophen-2-yl}-2-methylbut-3-yn-2-ol
• Synonyms: 4-{5-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]-2-thienyl}-2-methyl-3-butyn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.649413
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1623306
• LogD (pH = 7.4): 3.8958783
• Log P: 4.6923933
• Molar Refractivity: 110.4604 cm^3
• Polarizability: 42.525578 Å^3
• Polar Surface Area: 50.08 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: 3.2
• LOG S: -7.15
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 7