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

• ChemBase ID: 819581
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)c2cc3nc[nH]c3cc2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C18H22N6O2/c1-2-24-16(21-22-18(24)26)9-12-5-7-23(8-6-12)17(25)13-3-4-14-15(10-13)20-11-19-14/h3-4,10-12H,2,5-9H2,1H3,(H,19,20)(H,22,26)
• InChIKey: DOVXKJADPJYEDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.492934
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9681664
• LogD (pH = 7.4): 1.061479
• Log P: 1.0631799
• Molar Refractivity: 96.9645 cm^3
• Polarizability: 37.518353 Å^3
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.1
• LOG S: -2.15
• Polar Surface Area: 99.67 Å^2
• Rotatable Bonds: 4