N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

• ChemBase ID: 738911
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: n1c(scc1CC(=O)NC(c1n(ncc1)C)CC)c1ccccc1
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N4OS/c1-3-15(16-9-10-19-22(16)2)21-17(23)11-14-12-24-18(20-14)13-7-5-4-6-8-13/h4-10,12,15H,3,11H2,1-2H3,(H,21,23)
• InChIKey: JHXPKMRNKKSPFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• IUPAC Traditional name: N-[1-(2-methylpyrazol-3-yl)propyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• Synonyms: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.409501
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.108321
• LogD (pH = 7.4): 3.1085691
• Log P: 3.1085727
• Molar Refractivity: 116.3588 cm^3
• Polarizability: 36.95079 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.11
• LOG S: -3.49
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6