2-{[4-(2-methoxy-5-methylphenyl)-5-(1-methylpiperidin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 511959
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: n1(c(nnc1SCC(=O)O)C1CN(CCC1)C)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1c(SCC(=O)O)nnc1C1CCCN(C1)C)C
• InChI: InChI=1S/C18H24N4O3S/c1-12-6-7-15(25-3)14(9-12)22-17(13-5-4-8-21(2)10-13)19-20-18(22)26-11-16(23)24/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,23,24)
• InChIKey: VRQWJMPYPOJSRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2-methoxy-5-methylphenyl)-5-(1-methylpiperidin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[4-(2-methoxy-5-methylphenyl)-5-(1-methylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: {[4-(2-methoxy-5-methylphenyl)-5-(1-methylpiperidin-3-yl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.543947
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.35132867
• LogD (pH = 7.4): -0.4276106
• Log P: -0.35112178
• Molar Refractivity: 114.2044 cm^3
• Polarizability: 39.865303 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.52
• LOG S: -7.02
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 6