dimethyl[1-(3-{1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1H-imidazol-2-yl}phenyl)ethyl]amine

• ChemBase ID: 576817
• Molecular Formular: C20H21N7
• Molecular Mass: 359.42764
• Monoisotopic Mass: 359.18584371
• SMILES: c1(n(c2ccc(n3nnnc3)cc2)ccn1)c1cc(C(N(C)C)C)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)c1nccn1c1ccc(cc1)n1cnnn1)C)C
• InChI: InChI=1S/C20H21N7/c1-15(25(2)3)16-5-4-6-17(13-16)20-21-11-12-26(20)18-7-9-19(10-8-18)27-14-22-23-24-27/h4-15H,1-3H3
• InChIKey: NASTYVFPPVAYDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[1-(3-{1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1H-imidazol-2-yl}phenyl)ethyl]amine
• IUPAC Traditional name: dimethyl[1-(3-{1-[4-(1,2,3,4-tetrazol-1-yl)phenyl]imidazol-2-yl}phenyl)ethyl]amine
• Synonyms: N,N-dimethyl-1-(3-{1-[4-(1H-tetrazol-1-yl)phenyl]-1H-imidazol-2-yl}phenyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.51148605
• LogD (pH = 7.4): 1.2780371
• Log P: 3.1565766
• Molar Refractivity: 129.0044 cm^3
• Polarizability: 41.93101 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.4
• LOG S: -3.72
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5