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

• ChemBase ID: 455118
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2nc(ccc2)C)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C17H25N5O/c1-3-22-16(19-20-17(22)23)11-14-7-9-21(10-8-14)12-15-6-4-5-13(2)18-15/h4-6,14H,3,7-12H2,1-2H3,(H,20,23)
• InChIKey: OTSDAWUBMSQRSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-({1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-5-({1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}methyl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-5-({1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.518664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9176002
• LogD (pH = 7.4): 0.82474005
• Log P: 1.4154956
• Molar Refractivity: 89.6373 cm^3
• Polarizability: 34.59083 Å^3
• Polar Surface Area: 60.83 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: 0.02
• LOG S: -1.53
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5