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

• ChemBase ID: 853915
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1c(Cn2nccc2)cccc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C18H20N4OS/c1-2-6-17-21-16(13-24-17)18(23)19-11-14-7-3-4-8-15(14)12-22-10-5-9-20-22/h3-5,7-10,13H,2,6,11-12H2,1H3,(H,19,23)
• InChIKey: BDTDAKDYCWSBDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.575729
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2370553
• LogD (pH = 7.4): 3.2371793
• Log P: 3.2371807
• Molar Refractivity: 106.6667 cm^3
• Polarizability: 35.99342 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -3.92
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7