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

• ChemBase ID: 850848
• Molecular Formular: C16H21N7
• Molecular Mass: 311.38484
• Monoisotopic Mass: 311.18584371
• SMILES: n1n[nH]c(n1)c1cc(CN(Cc2n(ccn2)CCC)C)ccc1
• Canonical SMILES: CCCn1ccnc1CN(Cc1cccc(c1)c1nnn[nH]1)C
• InChI: InChI=1S/C16H21N7/c1-3-8-23-9-7-17-15(23)12-22(2)11-13-5-4-6-14(10-13)16-18-20-21-19-16/h4-7,9-10H,3,8,11-12H2,1-2H3,(H,18,19,20,21)
• InChIKey: WWHQRVVGYBGWKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 0.07510773
• Molar Refractivity: 103.0266 cm^3
• Polarizability: 34.559513 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 4.3419704
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.038802844
• LogD (pH = 7.4): 0.30400375

供应商提供(Chembridge)

• Log P: 2.43
• LOG S: -2.54
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1