1-{2-[1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]ethyl}-5-methyl-1H-1,2,3,4-tetrazole

• ChemBase ID: 713048
• Molecular Formular: C16H20ClN7O2
• Molecular Mass: 377.8287
• Monoisotopic Mass: 377.1367006
• SMILES: n1(c(nc(n1)CCOC)CCn1nnnc1C)c1cc(ccc1OC)Cl
• Canonical SMILES: COCCc1nn(c(n1)CCn1nnnc1C)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C16H20ClN7O2/c1-11-19-21-22-23(11)8-6-16-18-15(7-9-25-2)20-24(16)13-10-12(17)4-5-14(13)26-3/h4-5,10H,6-9H2,1-3H3
• InChIKey: ARRLYQFYPKWETL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]ethyl}-5-methyl-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-{2-[2-(5-chloro-2-methoxyphenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-5-methyl-1,2,3,4-tetrazole
• Synonyms: 1-{2-[1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]ethyl}-5-methyl-1H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.8004752
• LogD (pH = 7.4): 1.8006096
• Log P: 1.8006113
• Molar Refractivity: 111.1953 cm^3
• Polarizability: 37.077168 Å^3
• Polar Surface Area: 92.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.67
• LOG S: -3.38
• Polar Surface Area: 92.77 Å^2
• Rotatable Bonds: 8