1-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-N-(4-fluorophenyl)piperazine-2-carboxamide

• ChemBase ID: 488366
• Molecular Formular: C16H20FN7O2
• Molecular Mass: 361.3741032
• Monoisotopic Mass: 361.16625114
• SMILES: n1c([nH]nc1CCC(=O)N1C(C(=O)Nc2ccc(F)cc2)CNCC1)N
• Canonical SMILES: Fc1ccc(cc1)NC(=O)C1CNCCN1C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C16H20FN7O2/c17-10-1-3-11(4-2-10)20-15(26)12-9-19-7-8-24(12)14(25)6-5-13-21-16(18)23-22-13/h1-4,12,19H,5-9H2,(H,20,26)(H3,18,21,22,23)
• InChIKey: SUKUVHKCCNENMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-N-(4-fluorophenyl)piperazine-2-carboxamide
• IUPAC Traditional name: 1-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-N-(4-fluorophenyl)piperazine-2-carboxamide
• Synonyms: 1-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-N-(4-fluorophenyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.472217
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.3199284
• LogD (pH = 7.4): 0.084272854
• Log P: 0.11212151
• Molar Refractivity: 95.3055 cm^3
• Polarizability: 34.70596 Å^3
• Polar Surface Area: 129.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.21
• LOG S: -2.97
• Polar Surface Area: 129.03 Å^2
• Rotatable Bonds: 5