N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 747461
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H18N4O2S/c1-10-11(2)24-16(19-10)7-8-18-17(23)14-9-13(20-21-14)12-5-3-4-6-15(12)22/h3-6,9,22H,7-8H2,1-2H3,(H,18,23)(H,20,21)
• InChIKey: PHAPZZPKEWKPSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8165
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.470548
• LogD (pH = 7.4): 2.4557445
• Log P: 2.4719336
• Molar Refractivity: 93.8383 cm^3
• Polarizability: 36.108047 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.41
• LOG S: -2.32
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5