2-{2-[3-(1H-imidazol-1-yl)propoxy]-3-methoxyphenyl}-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole

• ChemBase ID: 505615
• Molecular Formular: C21H20N8O2
• Molecular Mass: 416.4359
• Monoisotopic Mass: 416.17092192
• SMILES: c1(nc2c([nH]1)ccc(n1nnnc1)c2)c1c(c(OC)ccc1)OCCCn1cncc1
• Canonical SMILES: COc1cccc(c1OCCCn1ccnc1)c1[nH]c2c(n1)cc(cc2)n1cnnn1
• InChI: InChI=1S/C21H20N8O2/c1-30-19-5-2-4-16(20(19)31-11-3-9-28-10-8-22-13-28)21-24-17-7-6-15(12-18(17)25-21)29-14-23-26-27-29/h2,4-8,10,12-14H,3,9,11H2,1H3,(H,24,25)
• InChIKey: FPUPMHNLGXZZOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(1H-imidazol-1-yl)propoxy]-3-methoxyphenyl}-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{2-[3-(imidazol-1-yl)propoxy]-3-methoxyphenyl}-5-(1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole
• Synonyms: 2-{2-[3-(1H-imidazol-1-yl)propoxy]-3-methoxyphenyl}-5-(1H-tetrazol-1-yl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.613606
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.3788846
• LogD (pH = 7.4): 1.903754
• Log P: 1.9732428
• Molar Refractivity: 126.7373 cm^3
• Polarizability: 45.289845 Å^3
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.27
• LOG S: -4.18
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 8