2-methoxy-3-[1-methyl-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]pyridine

• ChemBase ID: 785786
• Molecular Formular: C14H13N5O
• Molecular Mass: 267.28592
• Monoisotopic Mass: 267.11201006
• SMILES: n1c(n(nc1c1cnccc1)C)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1c1nc(nn1C)c1cccnc1
• InChI: InChI=1S/C14H13N5O/c1-19-13(11-6-4-8-16-14(11)20-2)17-12(18-19)10-5-3-7-15-9-10/h3-9H,1-2H3
• InChIKey: IEHWBHSOPFWMOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-3-[1-methyl-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]pyridine
• IUPAC Traditional name: 2-methoxy-3-[2-methyl-5-(pyridin-3-yl)-1,2,4-triazol-3-yl]pyridine
• Synonyms: 2-methoxy-3-(1-methyl-3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0357215
• LogD (pH = 7.4): 2.042508
• Log P: 2.0425951
• Molar Refractivity: 107.1111 cm^3
• Polarizability: 29.296412 Å^3
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.29
• LOG S: -3.11
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 3