N-(2-hydroxyethyl)-3-propyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 681125
• Molecular Formular: C13H18N4O2S
• Molecular Mass: 294.37262
• Monoisotopic Mass: 294.11504684
• SMILES: c1(C(=O)N(Cc2nccs2)CCO)[nH]nc(c1)CCC
• Canonical SMILES: OCCN(C(=O)c1[nH]nc(c1)CCC)Cc1nccs1
• InChI: InChI=1S/C13H18N4O2S/c1-2-3-10-8-11(16-15-10)13(19)17(5-6-18)9-12-14-4-7-20-12/h4,7-8,18H,2-3,5-6,9H2,1H3,(H,15,16)
• InChIKey: JTHFNINMLOQKAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-3-propyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-5-propyl-N-(1,3-thiazol-2-ylmethyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(2-hydroxyethyl)-3-propyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.759605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5378913
• LogD (pH = 7.4): 0.53637743
• Log P: 0.5382284
• Molar Refractivity: 77.7544 cm^3
• Polarizability: 29.015518 Å^3
• Polar Surface Area: 82.11 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: 0.56
• LOG S: -1.82
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 7