1-{4-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 489258
• Molecular Formular: C19H19F2N3OS
• Molecular Mass: 375.4354664
• Monoisotopic Mass: 375.12168968
• SMILES: n1(c(c(cn1)C(NCc1cc(sc1)C(=O)C)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C19H19F2N3OS/c1-11(22-8-14-6-19(13(3)25)26-10-14)16-9-23-24(12(16)2)18-5-4-15(20)7-17(18)21/h4-7,9-11,22H,8H2,1-3H3
• InChIKey: ZMXGEYDUSYNBFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[({1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}amino)methyl]thiophen-2-yl}ethanone
• Synonyms: 1-{4-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]-2-thienyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.913956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3194435
• LogD (pH = 7.4): 3.0497684
• Log P: 3.7139554
• Molar Refractivity: 99.5743 cm^3
• Polarizability: 37.566814 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.25
• LOG S: -5.35
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6