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

• ChemBase ID: 374403
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: n1(nnnc1C)c1cc(C(=O)NC(Cn2cncc2)C(C)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1nnnc1C)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C18H23N7O/c1-13-21-22-23-25(13)15-7-5-6-14(10-15)17(26)20-16(18(2,3)4)11-24-9-8-19-12-24/h5-10,12,16H,11H2,1-4H3,(H,20,26)
• InChIKey: FVVTVPGUTUBYEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzamide
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-3-(5-methyl-1H-tetrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1496725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2656019
• LogD (pH = 7.4): 1.7299733
• Log P: 1.7970493
• Molar Refractivity: 101.1617 cm^3
• Polarizability: 37.717228 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.5
• LOG S: -3.06
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6