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

• ChemBase ID: 338995
• Molecular Formular: C13H17N5O2S
• Molecular Mass: 307.37138
• Monoisotopic Mass: 307.11029581
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCC(=O)Nc1nccs1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCC(=O)Nc1nccs1
• InChI: InChI=1S/C13H17N5O2S/c1-3-5-18-9(2)10(7-16-18)12(20)15-8-11(19)17-13-14-4-6-21-13/h4,6-7H,3,5,8H2,1-2H3,(H,15,20)(H,14,17,19)
• InChIKey: KBWZDUPFALYBNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methyl-1-propyl-1H-pyrazol-4-yl)formamido]-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-[(5-methyl-1-propylpyrazol-4-yl)formamido]-N-(1,3-thiazol-2-yl)acetamide
• Synonyms: 5-methyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.612458
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8095933
• LogD (pH = 7.4): 0.8093884
• Log P: 0.8096419
• Molar Refractivity: 92.4024 cm^3
• Polarizability: 29.561087 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.0
• LOG S: -2.29
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6