4-methoxy-2-({3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol

• ChemBase ID: 455254
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: n1(c(nnc1SCC=C)C1CN(Cc2c(ccc(c2)OC)O)CCC1)C
• Canonical SMILES: C=CCSc1nnc(n1C)C1CCCN(C1)Cc1cc(OC)ccc1O
• InChI: InChI=1S/C19H26N4O2S/c1-4-10-26-19-21-20-18(22(19)2)14-6-5-9-23(12-14)13-15-11-16(25-3)7-8-17(15)24/h4,7-8,11,14,24H,1,5-6,9-10,12-13H2,2-3H3
• InChIKey: GTOSWIQBDRZIQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-({3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 4-methoxy-2-({3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol
• Synonyms: 2-({3-[5-(allylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-piperidinyl}methyl)-4-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.477335
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.0036741814
• LogD (pH = 7.4): 1.6520936
• Log P: 2.550754
• Molar Refractivity: 108.6395 cm^3
• Polarizability: 40.859043 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.87
• LOG S: -4.38
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 6