(1-benzothiophen-2-ylmethyl)({[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase ID: 523759
• Molecular Formular: C21H20FN3OS
• Molecular Mass: 381.4664032
• Monoisotopic Mass: 381.1311115
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CN(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CN(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C21H20FN3OS/c1-25(13-17-9-14-5-3-4-6-20(14)27-17)12-16-11-23-24-21(16)15-7-8-19(26-2)18(22)10-15/h3-11H,12-13H2,1-2H3,(H,23,24)
• InChIKey: YIBMYGMFXBCZSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzothiophen-2-ylmethyl)({[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC Traditional name: (1-benzothiophen-2-ylmethyl)({[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• Synonyms: (1-benzothien-2-ylmethyl){[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}methylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4718075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8664142
• LogD (pH = 7.4): 3.5325618
• Log P: 4.96987
• Molar Refractivity: 107.4687 cm^3
• Polarizability: 43.069168 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.73
• LOG S: -4.12
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5