1-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase ID: 405704
• Molecular Formular: C17H26N6O2
• Molecular Mass: 346.42734
• Monoisotopic Mass: 346.2117241
• SMILES: n1(c(nnc1C1CCN(C(=O)Cc2onc(c2)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)Cc1onc(c1)C)C
• InChI: InChI=1S/C17H26N6O2/c1-12-9-14(25-20-12)10-16(24)23-7-5-13(6-8-23)17-19-18-15(22(17)4)11-21(2)3/h9,13H,5-8,10-11H2,1-4H3
• InChIKey: JAFSASDCQPCBJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• Synonyms: N,N-dimethyl-1-(4-methyl-5-{1-[(3-methylisoxazol-5-yl)acetyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8194928
• LogD (pH = 7.4): -0.8319346
• Log P: -0.7805952
• Molar Refractivity: 97.0665 cm^3
• Polarizability: 35.82382 Å^3
• Polar Surface Area: 80.29 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: -0.34
• LOG S: -2.75
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 5