5-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1H-1,2,3-benzotriazole

• ChemBase ID: 512602
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2cc3nn[nH]c3cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C16H18N6O2/c1-9(2)14-17-15(24-20-14)13-4-3-7-22(13)16(23)10-5-6-11-12(8-10)19-21-18-11/h5-6,8-9,13H,3-4,7H2,1-2H3,(H,18,19,21)
• InChIKey: KNFHZZIAHVBGRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.201744
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4674788
• LogD (pH = 7.4): 2.4065874
• Log P: 2.4683177
• Molar Refractivity: 88.5977 cm^3
• Polarizability: 33.417698 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.44
• LOG S: -1.95
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 3