N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 319047
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1c(n[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1c[nH]nc1c1ccc(cc1)OC
• InChI: InChI=1S/C18H20N4O2S/c1-3-4-16-21-15(11-25-16)18(23)19-9-13-10-20-22-17(13)12-5-7-14(24-2)8-6-12/h5-8,10-11H,3-4,9H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: MSDOKPXYIPMLGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.196751
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2643032
• LogD (pH = 7.4): 3.2644343
• Log P: 3.264436
• Molar Refractivity: 98.0655 cm^3
• Polarizability: 38.095146 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.71
• LOG S: -4.11
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7