N-[3-(1H-imidazol-1-yl)propyl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase ID: 671714
• Molecular Formular: C15H17N7O
• Molecular Mass: 311.34178
• Monoisotopic Mass: 311.1494582
• SMILES: n1(nnnc1)c1ccc(CC(=O)NCCCn2cncc2)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)n1cnnn1)NCCCn1ccnc1
• InChI: InChI=1S/C15H17N7O/c23-15(17-6-1-8-21-9-7-16-11-21)10-13-2-4-14(5-3-13)22-12-18-19-20-22/h2-5,7,9,11-12H,1,6,8,10H2,(H,17,23)
• InChIKey: IPHDOMLODYOJER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.230599
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5007977
• LogD (pH = 7.4): -0.0366268
• Log P: 0.03203855
• Molar Refractivity: 87.8253 cm^3
• Polarizability: 32.492676 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.49
• LOG S: -2.36
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 7