N-methyl-2-{4-[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-1,2,3-triazol-1-yl}butanamide

• ChemBase ID: 642259
• Molecular Formular: C14H16N8O
• Molecular Mass: 312.32984
• Monoisotopic Mass: 312.14470717
• SMILES: n1(nnc(c1)c1ccc(c2nn[nH]n2)cc1)C(C(=O)NC)CC
• Canonical SMILES: CCC(n1nnc(c1)c1ccc(cc1)c1n[nH]nn1)C(=O)NC
• InChI: InChI=1S/C14H16N8O/c1-3-12(14(23)15-2)22-8-11(16-21-22)9-4-6-10(7-5-9)13-17-19-20-18-13/h4-8,12H,3H2,1-2H3,(H,15,23)(H,17,18,19,20)
• InChIKey: XPOJSDNGRWPJFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{4-[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-1,2,3-triazol-1-yl}butanamide
• IUPAC Traditional name: N-methyl-2-{4-[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]-1,2,3-triazol-1-yl}butanamide
• Synonyms: N-methyl-2-{4-[4-(2H-tetrazol-5-yl)phenyl]-1H-1,2,3-triazol-1-yl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.426893
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8166445
• LogD (pH = 7.4): 1.5451483
• Log P: 1.8216099
• Molar Refractivity: 107.2662 cm^3
• Polarizability: 32.96637 Å^3
• Polar Surface Area: 114.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.44
• LOG S: -1.85
• Polar Surface Area: 114.27 Å^2
• Rotatable Bonds: 5