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

• ChemBase ID: 439459
• Molecular Formular: C17H20N8O2
• Molecular Mass: 368.3931
• Monoisotopic Mass: 368.17092192
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)Cc2nnn[nH]2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1)Cc1nnn[nH]1
• InChI: InChI=1S/C17H20N8O2/c26-15(10-14-18-22-23-19-14)24-8-6-13(7-9-24)16-20-21-17(27)25(16)11-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,21,27)(H,18,19,22,23)
• InChIKey: VDZPJWJENZNORD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2503114
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.54729694
• LogD (pH = 7.4): -1.0304796
• Log P: 0.5694855
• Molar Refractivity: 99.1321 cm^3
• Polarizability: 36.314285 Å^3
• Polar Surface Area: 119.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.99
• LOG S: -2.35
• Polar Surface Area: 125.45 Å^2
• Rotatable Bonds: 5