3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]adamantan-1-amine

• ChemBase ID: 616775
• Molecular Formular: C17H26N8
• Molecular Mass: 342.44194
• Monoisotopic Mass: 342.22804287
• SMILES: n1(nnc(n1)C)C12CC3(NC(Cn4ncnc4)C)CC(C2)CC(C1)C3
• Canonical SMILES: CC(NC12CC3CC(C1)CC(C2)(C3)n1nnc(n1)C)Cn1cncn1
• InChI: InChI=1S/C17H26N8/c1-12(8-24-11-18-10-19-24)20-16-4-14-3-15(5-16)7-17(6-14,9-16)25-22-13(2)21-23-25/h10-12,14-15,20H,3-9H2,1-2H3
• InChIKey: VNFGRZTZMQKUBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]adamantan-1-amine
• IUPAC Traditional name: 3-(5-methyl-1,2,3,4-tetrazol-2-yl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]adamantan-1-amine
• Synonyms: 3-(5-methyl-2H-tetrazol-2-yl)-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]adamantan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5028498
• LogD (pH = 7.4): -1.9199071
• Log P: 0.8504431
• Molar Refractivity: 118.1222 cm^3
• Polarizability: 35.816513 Å^3
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.2
• LOG S: -2.17
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 5