N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-(2-hydroxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 395155
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: c1(C(=O)N(C(c2nc(sc2C)C)C)C)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1[nH]nc(c1)c1ccccc1O)C)C)C
• InChI: InChI=1S/C18H20N4O2S/c1-10(17-11(2)25-12(3)19-17)22(4)18(24)15-9-14(20-21-15)13-7-5-6-8-16(13)23/h5-10,23H,1-4H3,(H,20,21)
• InChIKey: PCQGXFCTBHAEJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-(2-hydroxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-5-(2-hydroxyphenyl)-N-methyl-2H-pyrazole-3-carboxamide
• Synonyms: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(2-hydroxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.801105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.023855
• LogD (pH = 7.4): 3.0105753
• Log P: 3.0273614
• Molar Refractivity: 98.5295 cm^3
• Polarizability: 37.946575 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.67
• LOG S: -1.79
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4