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

• ChemBase ID: 626629
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2c(ccnc2)C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)c2cnccc2C)nn(c1=O)C
• InChI: InChI=1S/C18H25N5O2/c1-4-23-16(20-21(3)18(23)25)11-14-6-9-22(10-7-14)17(24)15-12-19-8-5-13(15)2/h5,8,12,14H,4,6-7,9-11H2,1-3H3
• InChIKey: QEKVUCMNSZTPKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2498373
• LogD (pH = 7.4): 1.295721
• Log P: 1.2963467
• Molar Refractivity: 95.835 cm^3
• Polarizability: 35.92727 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.21
• LOG S: -1.98
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 4