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

• ChemBase ID: 736702
• Molecular Formular: C18H24N6O
• Molecular Mass: 340.42276
• Monoisotopic Mass: 340.20115942
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2nc3c([nH]2)cccc3)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H24N6O/c1-2-24-17(21-22-18(24)25)11-13-7-9-23(10-8-13)12-16-19-14-5-3-4-6-15(14)20-16/h3-6,13H,2,7-12H2,1H3,(H,19,20)(H,22,25)
• InChIKey: DJLWAZQEVNXTKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.473237
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.23258533
• LogD (pH = 7.4): 1.4108255
• Log P: 1.7797507
• Molar Refractivity: 95.9624 cm^3
• Polarizability: 38.039318 Å^3
• Polar Surface Area: 76.62 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: 1.01
• LOG S: -2.54
• Polar Surface Area: 82.6 Å^2
• Rotatable Bonds: 5