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

• ChemBase ID: 435164
• Molecular Formular: C17H25N5O3S
• Molecular Mass: 379.4771
• Monoisotopic Mass: 379.16781069
• SMILES: n1(c(nn(c1=O)C)C1CN(S(=O)(=O)CCc2ccncc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)S(=O)(=O)CCc1ccncc1
• InChI: InChI=1S/C17H25N5O3S/c1-3-22-16(19-20(2)17(22)23)15-5-4-11-21(13-15)26(24,25)12-8-14-6-9-18-10-7-14/h6-7,9-10,15H,3-5,8,11-13H2,1-2H3
• InChIKey: ZMJFWZRJWAQEIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1-methyl-3-{1-[2-(pyridin-4-yl)ethanesulfonyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-2-methyl-5-{1-[2-(pyridin-4-yl)ethanesulfonyl]piperidin-3-yl}-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-2-methyl-5-{1-[(2-pyridin-4-ylethyl)sulfonyl]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): 0.44011757
• LogD (pH = 7.4): 0.5546829
• Log P: 0.5564192
• Molar Refractivity: 98.4866 cm^3
• Polarizability: 38.513847 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.64
• LOG S: -1.43
• Polar Surface Area: 90.09 Å^2
• Rotatable Bonds: 5