5-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazole

• ChemBase ID: 564221
• Molecular Formular: C12H15N5O2
• Molecular Mass: 261.2798
• Monoisotopic Mass: 261.12257475
• SMILES: c1(C2N(C(=O)c3[nH]nnc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1C(=O)c1[nH]nnc1)C
• InChI: InChI=1S/C12H15N5O2/c1-7-11(8(2)19-15-7)10-4-3-5-17(10)12(18)9-6-13-16-14-9/h6,10H,3-5H2,1-2H3,(H,13,14,16)
• InChIKey: NOZIBRMIBCCSRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-3H-1,2,3-triazole
• Synonyms: 5-{[2-(3,5-dimethyl-4-isoxazolyl)-1-pyrrolidinyl]carbonyl}-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1232905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09020623
• LogD (pH = 7.4): -1.133983
• Log P: 6.206167E-5
• Molar Refractivity: 69.8587 cm^3
• Polarizability: 24.953882 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.76
• LOG S: -1.76
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 2