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

• ChemBase ID: 426434
• Molecular Formular: C16H25N7O
• Molecular Mass: 331.416
• Monoisotopic Mass: 331.21205846
• SMILES: c1(n(c(nn1)C1CCN(CCC(=O)N)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CCC(=O)N)Cn1cccn1
• InChI: InChI=1S/C16H25N7O/c1-2-23-15(12-22-8-3-7-18-22)19-20-16(23)13-4-9-21(10-5-13)11-6-14(17)24/h3,7-8,13H,2,4-6,9-12H2,1H3,(H2,17,24)
• InChIKey: GHUOMSIGOWOJLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.882109
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.8748255
• LogD (pH = 7.4): -2.2018514
• Log P: -0.7819482
• Molar Refractivity: 104.4905 cm^3
• Polarizability: 34.71798 Å^3
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.76
• LOG S: -2.28
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 7