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

• ChemBase ID: 498066
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)Cn2cccc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1)Cn1cccc1
• InChI: InChI=1S/C20H23N5O2/c26-18(15-23-10-4-5-11-23)24-12-8-17(9-13-24)19-21-22-20(27)25(19)14-16-6-2-1-3-7-16/h1-7,10-11,17H,8-9,12-15H2,(H,22,27)
• InChIKey: VIRLEKCRZWEGMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.499121
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.079942
• LogD (pH = 7.4): 2.0796263
• Log P: 2.079946
• Molar Refractivity: 101.8268 cm^3
• Polarizability: 38.873745 Å^3
• Polar Surface Area: 69.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.91
• LOG S: -2.64
• Polar Surface Area: 75.92 Å^2
• Rotatable Bonds: 5