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

• ChemBase ID: 370594
• Molecular Formular: C15H17N7O2
• Molecular Mass: 327.34118
• Monoisotopic Mass: 327.14437282
• SMILES: n1(nnnc1)c1cc(c(C(=O)NCCCn2c(ncc2)C)cc1)O
• Canonical SMILES: O=C(c1ccc(cc1O)n1cnnn1)NCCCn1ccnc1C
• InChI: InChI=1S/C15H17N7O2/c1-11-16-6-8-21(11)7-2-5-17-15(24)13-4-3-12(9-14(13)23)22-10-18-19-20-22/h3-4,6,8-10,23H,2,5,7H2,1H3,(H,17,24)
• InChIKey: JVCVZVNCPXUSSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: 2-hydroxy-N-[3-(2-methylimidazol-1-yl)propyl]-4-(1,2,3,4-tetrazol-1-yl)benzamide
• Synonyms: 2-hydroxy-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-(1H-tetrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Polarizability: 32.846333 Å^3
• Polar Surface Area: 110.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.102668
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.49281186
• LogD (pH = 7.4): 0.18347213
• Log P: 0.15299915
• Molar Refractivity: 90.1955 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 110.75 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2
• Log P: 0.25
• LOG S: -2.53