4-benzyl-3-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 766926
• Molecular Formular: C21H22N8O
• Molecular Mass: 402.45238
• Monoisotopic Mass: 402.19165736
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC(c2n(c(=O)[nH]n2)Cc2ccccc2)CC1
• Canonical SMILES: O=c1[nH]nc(n1Cc1ccccc1)C1CCN(CC1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C21H22N8O/c30-21-24-22-19(28(21)15-16-7-3-1-4-8-16)17-11-13-27(14-12-17)20-23-25-26-29(20)18-9-5-2-6-10-18/h1-10,17H,11-15H2,(H,24,30)
• InChIKey: BDADSRBIJFPXLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.499121
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.487707
• LogD (pH = 7.4): 3.4873917
• Log P: 3.4877112
• Molar Refractivity: 115.3079 cm^3
• Polarizability: 42.735023 Å^3
• Polar Surface Area: 91.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.22
• LOG S: -3.18
• Polar Surface Area: 97.52 Å^2
• Rotatable Bonds: 5