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

• ChemBase ID: 754583
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2cnccc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C16H23N5O/c1-3-21-15(18-19(2)16(21)22)14-7-5-9-20(12-14)11-13-6-4-8-17-10-13/h4,6,8,10,14H,3,5,7,9,11-12H2,1-2H3
• InChIKey: INYFQMINXCBWLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1-methyl-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-2-methyl-5-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-2-methyl-5-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: -0.85
• LOG S: -0.68

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.64180243
• LogD (pH = 7.4): 1.0135528
• Log P: 1.3936356
• Molar Refractivity: 85.7356 cm^3
• Polarizability: 32.82596 Å^3
• Polar Surface Area: 52.04 Å^2