5-(pyridin-2-yl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase ID: 371414
• Molecular Formular: C16H17N7O3
• Molecular Mass: 355.35128
• Monoisotopic Mass: 355.13928744
• SMILES: C1(C(=O)NC(=O)N1)(c1ncccc1)C1CCN(C(=O)c2ncn[nH]2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)C(=O)c1ncn[nH]1)c1ccccn1
• InChI: InChI=1S/C16H17N7O3/c24-13(12-18-9-19-22-12)23-7-4-10(5-8-23)16(11-3-1-2-6-17-11)14(25)20-15(26)21-16/h1-3,6,9-10H,4-5,7-8H2,(H,18,19,22)(H2,20,21,25,26)
• InChIKey: DXDYDKSRENYFAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-2-yl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(pyridin-2-yl)-5-[1-(2H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• Synonyms: 5-pyridin-2-yl-5-[1-(1H-1,2,4-triazol-5-ylcarbonyl)piperidin-4-yl]imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1669316
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.794966
• LogD (pH = 7.4): -1.8151407
• Log P: -0.70597035
• Molar Refractivity: 90.3893 cm^3
• Polarizability: 33.64282 Å^3
• Polar Surface Area: 132.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.6
• LOG S: -1.74
• Polar Surface Area: 132.97 Å^2
• Rotatable Bonds: 3