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

• ChemBase ID: 756537
• Molecular Formular: C17H26N6O2
• Molecular Mass: 346.42734
• Monoisotopic Mass: 346.2117241
• SMILES: c1(C(=O)N2CCC(Cc3n(c(=O)[nH]n3)CC)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC(CC1)Cc1n[nH]c(=O)n1CC
• InChI: InChI=1S/C17H26N6O2/c1-3-5-13-11-14(19-18-13)16(24)22-8-6-12(7-9-22)10-15-20-21-17(25)23(15)4-2/h11-12H,3-10H2,1-2H3,(H,18,19)(H,21,25)
• InChIKey: YVYIXPYIIUZHOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.69782
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2774327
• LogD (pH = 7.4): 1.2754667
• Log P: 1.2775815
• Molar Refractivity: 95.4383 cm^3
• Polarizability: 35.507717 Å^3
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.84
• LOG S: -2.32
• Polar Surface Area: 99.67 Å^2
• Rotatable Bonds: 6