4-ethyl-3-[1-(1-propyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 790979
• Molecular Formular: C16H24N6O2
• Molecular Mass: 332.40076
• Monoisotopic Mass: 332.19607404
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2n(ncc2)CCC)CCC1)CC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCCC(C1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C16H24N6O2/c1-3-9-22-13(7-8-17-22)15(23)20-10-5-6-12(11-20)14-18-19-16(24)21(14)4-2/h7-8,12H,3-6,9-11H2,1-2H3,(H,19,24)
• InChIKey: OZOJWXWEXLWSRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-[1-(1-propyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-5-[1-(2-propylpyrazole-3-carbonyl)piperidin-3-yl]-2H-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-5-{1-[(1-propyl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.133051
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.97139597
• LogD (pH = 7.4): 0.9706771
• Log P: 0.9714192
• Molar Refractivity: 101.3784 cm^3
• Polarizability: 33.676254 Å^3
• Polar Surface Area: 82.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.68
• LOG S: -1.5
• Polar Surface Area: 88.81 Å^2
• Rotatable Bonds: 5