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

• ChemBase ID: 699021
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2cc3nc[nH]c3cc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C18H22N6O2/c1-3-24-16(21-22(2)18(24)26)13-5-4-8-23(10-13)17(25)12-6-7-14-15(9-12)20-11-19-14/h6-7,9,11,13H,3-5,8,10H2,1-2H3,(H,19,20)
• InChIKey: HIWQGGWOVWHHSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.748744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1592364
• LogD (pH = 7.4): 1.2527685
• Log P: 1.254162
• Molar Refractivity: 97.1321 cm^3
• Polarizability: 37.518353 Å^3
• Polar Surface Area: 84.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.56
• LOG S: -1.76
• Polar Surface Area: 88.81 Å^2
• Rotatable Bonds: 3