methyl[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine

• ChemBase ID: 597560
• Molecular Formular: C18H18N8
• Molecular Mass: 346.38912
• Monoisotopic Mass: 346.16544262
• SMILES: n1n(cc(n1)CN(Cc1cc(c2nnn[nH]2)ccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1nnn(c1)c1ccccc1)Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C18H18N8/c1-25(11-14-6-5-7-15(10-14)18-20-22-23-21-18)12-16-13-26(24-19-16)17-8-3-2-4-9-17/h2-10,13H,11-12H2,1H3,(H,20,21,22,23)
• InChIKey: IUSHFVBRISXIDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC Traditional name: methyl[(1-phenyl-1,2,3-triazol-4-yl)methyl]{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• Synonyms: N-methyl-1-(1-phenyl-1H-1,2,3-triazol-4-yl)-N-[3-(1H-tetrazol-5-yl)benzyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2418976
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.82384974
• LogD (pH = 7.4): 1.0563021
• Log P: 0.7654738
• Molar Refractivity: 112.772 cm^3
• Polarizability: 38.50397 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.85
• LOG S: -3.15
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 6