2-[3-cyclopropyl-5-(methoxymethyl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine

• ChemBase ID: 864726
• Molecular Formular: C13H16N4O
• Molecular Mass: 244.29234
• Monoisotopic Mass: 244.13241115
• SMILES: n1(nc(nc1COC)C1CC1)c1ncccc1C
• Canonical SMILES: COCc1nc(nn1c1ncccc1C)C1CC1
• InChI: InChI=1S/C13H16N4O/c1-9-4-3-7-14-13(9)17-11(8-18-2)15-12(16-17)10-5-6-10/h3-4,7,10H,5-6,8H2,1-2H3
• InChIKey: SRGFZOQKWCWQPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-cyclopropyl-5-(methoxymethyl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine
• IUPAC Traditional name: 2-[3-cyclopropyl-5-(methoxymethyl)-1,2,4-triazol-1-yl]-3-methylpyridine
• Synonyms: 2-[3-cyclopropyl-5-(methoxymethyl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.42269
• LogD (pH = 7.4): 2.4227765
• Log P: 2.4227774
• Molar Refractivity: 69.7093 cm^3
• Polarizability: 25.816574 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: 1.3
• LOG S: -2.09
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4