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

• ChemBase ID: 479380
• Molecular Formular: C19H18N6O
• Molecular Mass: 346.38582
• Monoisotopic Mass: 346.15420923
• SMILES: n1nc2c(n1CCCNC(=O)c1cc(c3ncc[nH]3)ccc1)cccc2
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H18N6O/c26-19(15-6-3-5-14(13-15)18-20-10-11-21-18)22-9-4-12-25-17-8-2-1-7-16(17)23-24-25/h1-3,5-8,10-11,13H,4,9,12H2,(H,20,21)(H,22,26)
• InChIKey: FZXNAXKPZXIBCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.622009
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.602854
• LogD (pH = 7.4): 2.2387416
• Log P: 2.2672555
• Molar Refractivity: 120.26 cm^3
• Polarizability: 38.805916 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.28
• LOG S: -3.67
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6