4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(3-methyl-1,2-oxazole-5-carbonyl)piperidine

• ChemBase ID: 523210
• Molecular Formular: C17H21N7O2
• Molecular Mass: 355.39434
• Monoisotopic Mass: 355.17567295
• SMILES: n1(c(nnc1C1CCN(C(=O)c2onc(c2)C)CC1)Cn1cncc1)C
• Canonical SMILES: Cc1noc(c1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H21N7O2/c1-12-9-14(26-21-12)17(25)24-6-3-13(4-7-24)16-20-19-15(22(16)2)10-23-8-5-18-11-23/h5,8-9,11,13H,3-4,6-7,10H2,1-2H3
• InChIKey: FWJHGMAQCWCLRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(3-methyl-1,2-oxazole-5-carbonyl)piperidine
• IUPAC Traditional name: 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-(3-methyl-1,2-oxazole-5-carbonyl)piperidine
• Synonyms: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(3-methylisoxazol-5-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3979583
• LogD (pH = 7.4): -0.93318766
• Log P: -0.8724782
• Molar Refractivity: 96.9365 cm^3
• Polarizability: 34.95421 Å^3
• Polar Surface Area: 94.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.81
• LOG S: -1.56
• Polar Surface Area: 94.87 Å^2
• Rotatable Bonds: 4