1-[1-(4-phenylphenyl)-1H-1,2,3,4-tetrazol-5-yl]azepan-4-amine

• ChemBase ID: 638916
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: c1(n(nnn1)c1ccc(cc1)c1ccccc1)N1CCC(N)CCC1
• Canonical SMILES: NC1CCCN(CC1)c1nnnn1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C19H22N6/c20-17-7-4-13-24(14-12-17)19-21-22-23-25(19)18-10-8-16(9-11-18)15-5-2-1-3-6-15/h1-3,5-6,8-11,17H,4,7,12-14,20H2
• InChIKey: ADMVDPPMWUUWDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-phenylphenyl)-1H-1,2,3,4-tetrazol-5-yl]azepan-4-amine
• IUPAC Traditional name: 1-[1-(4-phenylphenyl)-1,2,3,4-tetrazol-5-yl]azepan-4-amine
• Synonyms: 1-[1-(4-biphenylyl)-1H-tetrazol-5-yl]-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1581728
• LogD (pH = 7.4): 0.6675187
• Log P: 3.1787298
• Molar Refractivity: 102.0574 cm^3
• Polarizability: 39.627182 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -2.98
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 3