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

• ChemBase ID: 683870
• Molecular Formular: C23H23FN4S
• Molecular Mass: 406.5189232
• Monoisotopic Mass: 406.16274598
• SMILES: n1(nc(c2c(sc(c2)C)C)c(c1)CNCCc1cnccc1)c1c(F)cccc1
• Canonical SMILES: Cc1cc(c(s1)C)c1nn(cc1CNCCc1cccnc1)c1ccccc1F
• InChI: InChI=1S/C23H23FN4S/c1-16-12-20(17(2)29-16)23-19(14-26-11-9-18-6-5-10-25-13-18)15-28(27-23)22-8-4-3-7-21(22)24/h3-8,10,12-13,15,26H,9,11,14H2,1-2H3
• InChIKey: DSGGFFXNHDELPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4778337
• LogD (pH = 7.4): 3.5527081
• Log P: 5.660816
• Molar Refractivity: 117.0774 cm^3
• Polarizability: 45.870693 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.66
• LOG S: -6.51
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 7