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

• ChemBase ID: 701900
• Molecular Formular: C13H16N4O
• Molecular Mass: 244.29234
• Monoisotopic Mass: 244.13241115
• SMILES: n1(nc(nc1COC)C1CC1)c1cc(ncc1)C
• Canonical SMILES: COCc1nc(nn1c1ccnc(c1)C)C1CC1
• InChI: InChI=1S/C13H16N4O/c1-9-7-11(5-6-14-9)17-12(8-18-2)15-13(16-17)10-3-4-10/h5-7,10H,3-4,8H2,1-2H3
• InChIKey: PRGPNQDMWSSUEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.014481799
• LogD (pH = 7.4): 0.8449476
• Log P: 1.4973234
• Molar Refractivity: 68.9461 cm^3
• Polarizability: 26.474203 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