N-(3-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-oxopropyl)acetamide

• ChemBase ID: 458424
• Molecular Formular: C16H24N8O2
• Molecular Mass: 360.41416
• Monoisotopic Mass: 360.20222205
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCNC(=O)C)CC1)C)Cn1ncnc1
• Canonical SMILES: CC(=O)NCCC(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C16H24N8O2/c1-12(25)18-6-3-15(26)23-7-4-13(5-8-23)16-21-20-14(22(16)2)9-24-11-17-10-19-24/h10-11,13H,3-9H2,1-2H3,(H,18,25)
• InChIKey: GQMWTABHLCLSJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-oxopropyl)acetamide
• IUPAC Traditional name: N-(3-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-oxopropyl)acetamide
• Synonyms: N-(3-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-oxopropyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.300771
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3750794
• LogD (pH = 7.4): -2.37471
• Log P: -2.3747053
• Molar Refractivity: 108.0839 cm^3
• Polarizability: 35.522125 Å^3
• Polar Surface Area: 110.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -2.25
• LOG S: -1.22
• Polar Surface Area: 110.83 Å^2
• Rotatable Bonds: 6