N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 569397
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCCc1c(onc1C)C
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C17H19N5O2/c1-12-15(13(2)24-20-12)9-6-10-18-17(23)16-11-22(21-19-16)14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,18,23)
• InChIKey: LIGQYGQVCLGYPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.638146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2914805
• LogD (pH = 7.4): 2.291512
• Log P: 2.2915351
• Molar Refractivity: 91.5316 cm^3
• Polarizability: 34.009754 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.85
• LOG S: -3.15
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6