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

• ChemBase ID: 756944
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2ncccc2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C16H23N5O/c1-2-21-15(18-19-16(21)22)11-13-6-9-20(10-7-13)12-14-5-3-4-8-17-14/h3-5,8,13H,2,6-7,9-12H2,1H3,(H,19,22)
• InChIKey: SKLYVCGUBNUHQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.518494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.96916956
• LogD (pH = 7.4): 0.75517154
• Log P: 1.2841254
• Molar Refractivity: 85.0458 cm^3
• Polarizability: 32.82679 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: -0.44
• LOG S: -1.03
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5