1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase ID: 330116
• Molecular Formular: C17H21N7O2
• Molecular Mass: 355.39434
• Monoisotopic Mass: 355.17567295
• SMILES: c12c(onc2C)nc(cc1C(=O)N1CCN(CCn2ncnc2)CC1)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1CCN(CC1)CCn1ncnc1)C
• InChI: InChI=1S/C17H21N7O2/c1-12-9-14(15-13(2)21-26-16(15)20-12)17(25)23-6-3-22(4-7-23)5-8-24-11-18-10-19-24/h9-11H,3-8H2,1-2H3
• InChIKey: PADAYAUPPXEUQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC Traditional name: 1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• Synonyms: 3,6-dimethyl-4-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}carbonyl)isoxazolo[5,4-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.5171229
• LogD (pH = 7.4): -0.58653337
• Log P: -0.54262763
• Molar Refractivity: 107.8948 cm^3
• Polarizability: 35.980698 Å^3
• Polar Surface Area: 93.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -1.22
• LOG S: -2.06
• Polar Surface Area: 93.18 Å^2
• Rotatable Bonds: 4