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

• ChemBase ID: 315332
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CCc2nc3c([nH]2)cccc3)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H24N6O2/c1-2-25-18(22-23-19(25)27)13-9-11-24(12-10-13)17(26)8-7-16-20-14-5-3-4-6-15(14)21-16/h3-6,13H,2,7-12H2,1H3,(H,20,21)(H,23,27)
• InChIKey: AVYASIUCCSEIBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]piperidin-4-yl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{1-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]piperidin-4-yl}-4-ethyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-{1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-4-yl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.489128
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9312243
• LogD (pH = 7.4): 1.1606096
• Log P: 1.164923
• Molar Refractivity: 100.4672 cm^3
• Polarizability: 39.56814 Å^3
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.34
• LOG S: -3.49
• Polar Surface Area: 99.67 Å^2
• Rotatable Bonds: 5