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

• ChemBase ID: 322906
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: c1(n(nnn1)c1ccc(cc1)c1ccccc1)N1CC(N)CCCC1
• Canonical SMILES: NC1CCCCN(C1)c1nnnn1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C19H22N6/c20-17-8-4-5-13-24(14-17)19-21-22-23-25(19)18-11-9-16(10-12-18)15-6-2-1-3-7-15/h1-3,6-7,9-12,17H,4-5,8,13-14,20H2
• InChIKey: BYAGKQVMHRKOPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.54997486
• LogD (pH = 7.4): 1.2008281
• Log P: 3.5633388
• Molar Refractivity: 101.793 cm^3
• Polarizability: 39.627174 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: 2.76
• LOG S: -2.99
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 3