4-ethyl-3-{1-[6-(propan-2-yl)pyridin-2-yl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 648512
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2nc(C(C)C)ccc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)c1cccc(n1)C(C)C
• InChI: InChI=1S/C17H25N5O/c1-4-22-16(19-20-17(22)23)13-8-10-21(11-9-13)15-7-5-6-14(18-15)12(2)3/h5-7,12-13H,4,8-11H2,1-3H3,(H,20,23)
• InChIKey: INRHMMYSABKVNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-{1-[6-(propan-2-yl)pyridin-2-yl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-5-[1-(6-isopropylpyridin-2-yl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-5-[1-(6-isopropylpyridin-2-yl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.509776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8670596
• LogD (pH = 7.4): 3.0403378
• Log P: 3.150049
• Molar Refractivity: 90.9852 cm^3
• Polarizability: 34.209393 Å^3
• Polar Surface Area: 60.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.21
• LOG S: -2.53
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4