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

• ChemBase ID: 652498
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: n1nc2c(n1CCCNC(=O)Cn1c(ncc1)c1ccccc1)cccc2
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H20N6O/c27-19(15-25-14-12-22-20(25)16-7-2-1-3-8-16)21-11-6-13-26-18-10-5-4-9-17(18)23-24-26/h1-5,7-10,12,14H,6,11,13,15H2,(H,21,27)
• InChIKey: JGSRBFHEFPRWDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.382442
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7489394
• LogD (pH = 7.4): 2.2926455
• Log P: 2.311332
• Molar Refractivity: 123.9851 cm^3
• Polarizability: 40.87116 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -3.42
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7