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

• ChemBase ID: 716260
• Molecular Formular: C24H24N6O3
• Molecular Mass: 444.48576
• Monoisotopic Mass: 444.19098866
• SMILES: n1(nnnc1)c1cc(C(=O)N(Cc2ccncc2)CC)cc(c2cc(c(cc2)OC)OC)c1
• Canonical SMILES: CCN(C(=O)c1cc(cc(c1)n1cnnn1)c1ccc(c(c1)OC)OC)Cc1ccncc1
• InChI: InChI=1S/C24H24N6O3/c1-4-29(15-17-7-9-25-10-8-17)24(31)20-11-19(12-21(13-20)30-16-26-27-28-30)18-5-6-22(32-2)23(14-18)33-3/h5-14,16H,4,15H2,1-3H3
• InChIKey: LXDXIGRDVLXHBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.3945532
• LogD (pH = 7.4): 2.5025344
• Log P: 2.504154
• Molar Refractivity: 127.1316 cm^3
• Polarizability: 48.685265 Å^3
• Polar Surface Area: 95.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.54
• LOG S: -3.9
• Polar Surface Area: 95.26 Å^2
• Rotatable Bonds: 5