1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[2-(2-fluorophenyl)ethyl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 578466
• Molecular Formular: C24H24FN5O2S
• Molecular Mass: 465.5430632
• Monoisotopic Mass: 465.16347425
• SMILES: n1(c(c(cn1)C(=O)NCCc1c(F)cccc1)COC)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C24H24FN5O2S/c1-15-12-18(16(2)33-15)21-9-11-27-24(29-21)30-22(14-32-3)19(13-28-30)23(31)26-10-8-17-6-4-5-7-20(17)25/h4-7,9,11-13H,8,10,14H2,1-3H3,(H,26,31)
• InChIKey: FLCWMEGFFCMODX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[2-(2-fluorophenyl)ethyl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[2-(2-fluorophenyl)ethyl]-5-(methoxymethyl)pyrazole-4-carboxamide
• Synonyms: 1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-[2-(2-fluorophenyl)ethyl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.037743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.945508
• LogD (pH = 7.4): 4.945509
• Log P: 4.94551
• Molar Refractivity: 128.0163 cm^3
• Polarizability: 48.244003 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.73
• LOG S: -7.2
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7