1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(5-fluoro-2-methylphenyl)methyl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 324885
• Molecular Formular: C24H24FN5O2S
• Molecular Mass: 465.5430632
• Monoisotopic Mass: 465.16347425
• SMILES: n1(c(c(cn1)C(=O)NCc1c(ccc(c1)F)C)COC)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C24H24FN5O2S/c1-14-5-6-18(25)10-17(14)11-27-23(31)20-12-28-30(22(20)13-32-4)24-26-8-7-21(29-24)19-9-15(2)33-16(19)3/h5-10,12H,11,13H2,1-4H3,(H,27,31)
• InChIKey: ZFSIERRXJHAEJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.990312
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.170268
• LogD (pH = 7.4): 5.170269
• Log P: 5.17027
• Molar Refractivity: 128.3025 cm^3
• Polarizability: 48.166573 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.05
• LOG S: -7.22
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6