1-phenyl-N-[3-(4H-1,2,4-triazol-4-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 354336
• Molecular Formular: C14H15N7O
• Molecular Mass: 297.3152
• Monoisotopic Mass: 297.13380814
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCCn1cnnc1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCCCn1cnnc1
• InChI: InChI=1S/C14H15N7O/c22-14(15-7-4-8-20-10-16-17-11-20)13-9-21(19-18-13)12-5-2-1-3-6-12/h1-3,5-6,9-11H,4,7-8H2,(H,15,22)
• InChIKey: WLSUUASNOPVBQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-N-[3-(4H-1,2,4-triazol-4-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-phenyl-N-[3-(1,2,4-triazol-4-yl)propyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-phenyl-N-[3-(4H-1,2,4-triazol-4-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.637548
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14451241
• LogD (pH = 7.4): 0.1447644
• Log P: 0.14479016
• Molar Refractivity: 83.4019 cm^3
• Polarizability: 30.44706 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.11
• LOG S: -2.58
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6