N-[3-(1H-imidazol-1-yl)propyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 765480
• Molecular Formular: C15H16N6O
• Molecular Mass: 296.32714
• Monoisotopic Mass: 296.13855916
• SMILES: n1(c2cc(C(=O)NCCCn3cncc3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCCCn1ccnc1
• InChI: InChI=1S/C15H16N6O/c22-15(17-5-2-7-20-8-6-16-10-20)13-3-1-4-14(9-13)21-11-18-19-12-21/h1,3-4,6,8-12H,2,5,7H2,(H,17,22)
• InChIKey: NFBSPPLBJDRKDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.230178
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7158105
• LogD (pH = 7.4): -0.2515054
• Log P: -0.18283834
• Molar Refractivity: 95.0036 cm^3
• Polarizability: 31.303585 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.07
• LOG S: -2.73
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6