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

• ChemBase ID: 461890
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: C1(C(C1C(=O)N1CCC(Cc2n(c(=O)[nH]n2)CC)CC1)(C)C)(C)C
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C18H30N4O2/c1-6-22-13(19-20-16(22)24)11-12-7-9-21(10-8-12)15(23)14-17(2,3)18(14,4)5/h12,14H,6-11H2,1-5H3,(H,20,24)
• InChIKey: BLOLRVSCQJBGFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.517706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8766698
• LogD (pH = 7.4): 1.8763697
• Log P: 1.876676
• Molar Refractivity: 92.8301 cm^3
• Polarizability: 35.992504 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.46
• LOG S: -2.89
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4