1-{[1-(2-methoxyphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}azepane

• ChemBase ID: 567205
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: n1(c(nc(n1)Cn1ncnc1)CN1CCCCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CN1CCCCCC1)Cn1cncn1
• InChI: InChI=1S/C19H25N7O/c1-27-17-9-5-4-8-16(17)26-19(13-24-10-6-2-3-7-11-24)22-18(23-26)12-25-15-20-14-21-25/h4-5,8-9,14-15H,2-3,6-7,10-13H2,1H3
• InChIKey: HQUJXLCJLJOIMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5974126
• LogD (pH = 7.4): 2.0418165
• Log P: 2.2256331
• Molar Refractivity: 116.8705 cm^3
• Polarizability: 40.01103 Å^3
• Polar Surface Area: 73.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.62
• LOG S: -3.11
• Polar Surface Area: 73.89 Å^2
• Rotatable Bonds: 6