4-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}butanamide

• ChemBase ID: 573185
• Molecular Formular: C17H27N7O
• Molecular Mass: 345.44258
• Monoisotopic Mass: 345.22770852
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCCC(=O)N)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CCCC(=O)N)Cn1cccn1
• InChI: InChI=1S/C17H27N7O/c1-2-24-16(13-23-10-4-8-19-23)20-21-17(24)14-6-11-22(12-7-14)9-3-5-15(18)25/h4,8,10,14H,2-3,5-7,9,11-13H2,1H3,(H2,18,25)
• InChIKey: IXSNISCRBXCYKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}butanamide
• IUPAC Traditional name: 4-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}butanamide
• Synonyms: 4-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.268396
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6536229
• LogD (pH = 7.4): -2.0250804
• Log P: -0.49328703
• Molar Refractivity: 109.2455 cm^3
• Polarizability: 36.553463 Å^3
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.2
• LOG S: -2.86
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 8