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

• ChemBase ID: 724398
• Molecular Formular: C17H26N6O2
• Molecular Mass: 346.42734
• Monoisotopic Mass: 346.2117241
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N1CCC(Cc2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C17H26N6O2/c1-4-23-15(20-21-17(23)25)9-12-5-7-22(8-6-12)16(24)14-10-13(11(2)3)18-19-14/h10-12H,4-9H2,1-3H3,(H,18,19)(H,21,25)
• InChIKey: OFETYJOBYDDJSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.658255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3758688
• LogD (pH = 7.4): 1.373682
• Log P: 1.3759991
• Molar Refractivity: 95.4118 cm^3
• Polarizability: 35.507423 Å^3
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.03
• LOG S: -2.16
• Polar Surface Area: 99.67 Å^2
• Rotatable Bonds: 5