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

• ChemBase ID: 346462
• Molecular Formular: C17H26N6O2
• Molecular Mass: 346.42734
• Monoisotopic Mass: 346.2117241
• SMILES: c1(C(=O)N2CCC(Cc3n(c(=O)[nH]n3)CC)CC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCC(CC1)Cc1n[nH]c(=O)n1CC
• InChI: InChI=1S/C17H26N6O2/c1-3-9-23-14(5-8-18-23)16(24)21-10-6-13(7-11-21)12-15-19-20-17(25)22(15)4-2/h5,8,13H,3-4,6-7,9-12H2,1-2H3,(H,20,25)
• InChIKey: HVYFMQHUQOWXDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.517706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0040954
• LogD (pH = 7.4): 1.0038068
• Log P: 1.0041132
• Molar Refractivity: 106.1075 cm^3
• Polarizability: 35.507423 Å^3
• Polar Surface Area: 82.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.45
• LOG S: -1.8
• Polar Surface Area: 88.81 Å^2
• Rotatable Bonds: 6