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

• ChemBase ID: 730014
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2ncc(nc2)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C16H22N6O2/c1-4-22-14(19-20(3)16(22)24)12-6-5-7-21(10-12)15(23)13-9-17-11(2)8-18-13/h8-9,12H,4-7,10H2,1-3H3
• InChIKey: SHFWQGIPWBNVMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.049777895
• LogD (pH = 7.4): 0.04977935
• Log P: 0.04977937
• Molar Refractivity: 88.1273 cm^3
• Polarizability: 33.24065 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.83
• LOG S: -1.36
• Polar Surface Area: 85.91 Å^2
• Rotatable Bonds: 3