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

• ChemBase ID: 450317
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)c2[nH]ccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c25-18(16-7-4-10-20-16)23-11-8-14(9-12-23)13-17-21-22-19(26)24(17)15-5-2-1-3-6-15/h1-7,10,14,20H,8-9,11-13H2,(H,22,26)
• InChIKey: GLAOOFKCOPSUHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.32
• Polar Surface Area: 86.78 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: -0.88

JChem

• Molar Refractivity: 97.7193 cm^3
• Polarizability: 36.813843 Å^3
• Polar Surface Area: 80.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.64018
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0779283
• LogD (pH = 7.4): 2.0756543
• Log P: 2.0779574