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

• ChemBase ID: 792599
• Molecular Formular: C22H25N7O
• Molecular Mass: 403.4802
• Monoisotopic Mass: 403.21205846
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N(CCc2nc3c([nH]2)cccc3C)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)Cn1nnnc1C)CCc1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H25N7O/c1-4-28(13-12-20-23-19-7-5-6-15(2)21(19)24-20)22(30)18-10-8-17(9-11-18)14-29-16(3)25-26-27-29/h5-11H,4,12-14H2,1-3H3,(H,23,24)
• InChIKey: KUKBGITZEAAFBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]benzamide
• IUPAC Traditional name: N-ethyl-4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]benzamide
• Synonyms: N-ethyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.31486
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3080304
• LogD (pH = 7.4): 2.6813288
• Log P: 2.6893818
• Molar Refractivity: 128.799 cm^3
• Polarizability: 44.37508 Å^3
• Polar Surface Area: 92.59 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: 2.31
• LOG S: -4.12
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 7