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

• ChemBase ID: 491886
• Molecular Formular: C14H13N5O
• Molecular Mass: 267.28592
• Monoisotopic Mass: 267.11201006
• SMILES: c1(nc(nn1c1cc(ncc1)C)C1CC1)c1oncc1
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1c1ccno1)C1CC1
• InChI: InChI=1S/C14H13N5O/c1-9-8-11(4-6-15-9)19-14(12-5-7-16-20-12)17-13(18-19)10-2-3-10/h4-8,10H,2-3H2,1H3
• InChIKey: HXUHWCSKLHQEIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.43619272
• LogD (pH = 7.4): 1.3240157
• Log P: 1.9090674
• Molar Refractivity: 84.4731 cm^3
• Polarizability: 28.37934 Å^3
• Polar Surface Area: 69.63 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: 1.93
• LOG S: -2.8
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 3