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

• ChemBase ID: 687547
• Molecular Formular: C17H21N7O2
• Molecular Mass: 355.39434
• Monoisotopic Mass: 355.17567295
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2noc(c2)C)CC1)C)Cn1nccc1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C17H21N7O2/c1-12-10-14(21-26-12)17(25)23-8-4-13(5-9-23)16-20-19-15(22(16)2)11-24-7-3-6-18-24/h3,6-7,10,13H,4-5,8-9,11H2,1-2H3
• InChIKey: WBQURCZHNQETNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.016073784
• LogD (pH = 7.4): -0.015787447
• Log P: -0.015783794
• Molar Refractivity: 108.2971 cm^3
• Polarizability: 34.950718 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: -1.24
• LOG S: -2.04
• Polar Surface Area: 94.87 Å^2
• Rotatable Bonds: 4