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

• ChemBase ID: 630399
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: n1(c2ncc(cc2C)c2cc(C(OC)C)ccc2)cnnc1
• Canonical SMILES: COC(c1cccc(c1)c1cnc(c(c1)C)n1cnnc1)C
• InChI: InChI=1S/C17H18N4O/c1-12-7-16(9-18-17(12)21-10-19-20-11-21)15-6-4-5-14(8-15)13(2)22-3/h4-11,13H,1-3H3
• InChIKey: NLCLHDNTWYSOKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5945826
• LogD (pH = 7.4): 2.6055999
• Log P: 2.6057422
• Molar Refractivity: 98.5425 cm^3
• Polarizability: 33.900322 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.34
• LOG S: -3.35
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4