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

• ChemBase ID: 784058
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: c1(n(c(nn1)C1CN(C(=O)c2onc(c2)CC)CCC1)C)Cn1nccc1
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C18H23N7O2/c1-3-14-10-15(27-22-14)18(26)24-8-4-6-13(11-24)17-21-20-16(23(17)2)12-25-9-5-7-19-25/h5,7,9-10,13H,3-4,6,8,11-12H2,1-2H3
• InChIKey: STZWNVGAAJUYBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethyl-1,2-oxazole-5-carbonyl)-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-(3-ethyl-1,2-oxazole-5-carbonyl)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-[(3-ethylisoxazol-5-yl)carbonyl]-3-[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): 0.30633458
• LogD (pH = 7.4): 0.30661556
• Log P: 0.30661917
• Molar Refractivity: 112.4613 cm^3
• Polarizability: 36.77617 Å^3
• Polar Surface Area: 94.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.86
• LOG S: -2.47
• Polar Surface Area: 94.87 Å^2
• Rotatable Bonds: 5