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

• ChemBase ID: 772303
• Molecular Formular: C18H22N8O2
• Molecular Mass: 382.41968
• Monoisotopic Mass: 382.18657198
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CCn2nnnc2C)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1)CCn1nnnc1C
• InChI: InChI=1S/C18H22N8O2/c1-13-19-22-23-25(13)12-9-16(27)24-10-7-14(8-11-24)17-20-21-18(28)26(17)15-5-3-2-4-6-15/h2-6,14H,7-12H2,1H3,(H,21,28)
• InChIKey: URUNCMMPQCGRAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.632316
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.44938418
• LogD (pH = 7.4): 0.44706935
• Log P: 0.44941446
• Molar Refractivity: 113.953 cm^3
• Polarizability: 38.054417 Å^3
• Polar Surface Area: 108.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.8
• LOG S: -2.62
• Polar Surface Area: 114.59 Å^2
• Rotatable Bonds: 5