2-{5-[3-(5-methylthiophen-2-yl)-1H-pyrazol-5-yl]-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase ID: 635437
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: c1(nc(nn1CCO)C1CCOCC1)c1cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: OCCn1nc(nc1c1[nH]nc(c1)c1ccc(s1)C)C1CCOCC1
• InChI: InChI=1S/C17H21N5O2S/c1-11-2-3-15(25-11)13-10-14(20-19-13)17-18-16(21-22(17)6-7-23)12-4-8-24-9-5-12/h2-3,10,12,23H,4-9H2,1H3,(H,19,20)
• InChIKey: URKPXIIRTFNTPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[3-(5-methylthiophen-2-yl)-1H-pyrazol-5-yl]-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[5-(5-methylthiophen-2-yl)-2H-pyrazol-3-yl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl}ethanol
• Synonyms: 2-[5-[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7360935
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3886273
• LogD (pH = 7.4): 2.3867328
• Log P: 2.3886752
• Molar Refractivity: 119.1798 cm^3
• Polarizability: 38.030643 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.46
• LOG S: -3.07
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 5