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

• ChemBase ID: 519442
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: n1(c(cc(n1)C)N)CC(=O)NCCc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C(Cn1nc(cc1N)C)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C17H19N5OS/c1-12-9-15(18)22(21-12)10-16(23)19-8-7-17-20-14(11-24-17)13-5-3-2-4-6-13/h2-6,9,11H,7-8,10,18H2,1H3,(H,19,23)
• InChIKey: UUSMWVFKGJEENB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.057168
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3911912
• LogD (pH = 7.4): 1.4137828
• Log P: 1.4140786
• Molar Refractivity: 104.9217 cm^3
• Polarizability: 36.919685 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.84
• LOG S: -3.26
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6