3-(3,4-dimethoxyphenyl)-N-[2-(pyridin-2-yl)ethyl]-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase ID: 828693
• Molecular Formular: C23H22N6O3
• Molecular Mass: 430.45918
• Monoisotopic Mass: 430.17533859
• SMILES: n1(nnnc1)c1cc(C(=O)NCCc2ncccc2)cc(c2cc(c(cc2)OC)OC)c1
• Canonical SMILES: COc1ccc(cc1OC)c1cc(cc(c1)n1cnnn1)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C23H22N6O3/c1-31-21-7-6-16(14-22(21)32-2)17-11-18(13-20(12-17)29-15-26-27-28-29)23(30)25-10-8-19-5-3-4-9-24-19/h3-7,9,11-15H,8,10H2,1-2H3,(H,25,30)
• InChIKey: OQCGLOJEQDIYSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-N-[2-(pyridin-2-yl)ethyl]-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-N-[2-(pyridin-2-yl)ethyl]-5-(1,2,3,4-tetrazol-1-yl)benzamide
• Synonyms: 3',4'-dimethoxy-N-[2-(2-pyridinyl)ethyl]-5-(1H-tetrazol-1-yl)-3-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.189297
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.1981578
• LogD (pH = 7.4): 2.2415698
• Log P: 2.2421546
• Molar Refractivity: 121.6635 cm^3
• Polarizability: 46.846066 Å^3
• Polar Surface Area: 104.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.54
• LOG S: -5.61
• Polar Surface Area: 104.05 Å^2
• Rotatable Bonds: 6