N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 840913
• Molecular Formular: C17H20N6O2S
• Molecular Mass: 372.4447
• Monoisotopic Mass: 372.13684491
• SMILES: n1(c(nnc1C)SCCNC(=O)c1cc(n[nH]1)c1ccc(cc1)O)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2[nH]nc(c2)c2ccc(cc2)O)nnc1C
• InChI: InChI=1S/C17H20N6O2S/c1-3-23-11(2)19-22-17(23)26-9-8-18-16(25)15-10-14(20-21-15)12-4-6-13(24)7-5-12/h4-7,10,24H,3,8-9H2,1-2H3,(H,18,25)(H,20,21)
• InChIKey: IXNGWPYMURNSGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.149759
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4798167
• LogD (pH = 7.4): 1.4728117
• Log P: 1.4803873
• Molar Refractivity: 104.1245 cm^3
• Polarizability: 39.183975 Å^3
• Polar Surface Area: 108.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.86
• LOG S: -2.07
• Polar Surface Area: 108.72 Å^2
• Rotatable Bonds: 7