2-[3-(pyridin-4-yl)-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 561147
• Molecular Formular: C15H16N8O2
• Molecular Mass: 340.33994
• Monoisotopic Mass: 340.13962179
• SMILES: c1(nc(nn1CC(=O)O)c1ccncc1)C1c2n(nnn2)CCCC1
• Canonical SMILES: OC(=O)Cn1nc(nc1C1CCCCn2c1nnn2)c1ccncc1
• InChI: InChI=1S/C15H16N8O2/c24-12(25)9-23-14(17-13(19-23)10-4-6-16-7-5-10)11-3-1-2-8-22-15(11)18-20-21-22/h4-7,11H,1-3,8-9H2,(H,24,25)
• InChIKey: XRKRTWRMHNIDTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyridin-4-yl)-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(pyridin-4-yl)-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1,2,4-triazol-1-yl]acetic acid
• Synonyms: [3-pyridin-4-yl-5-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6416996
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.1010859
• LogD (pH = 7.4): -2.4629266
• Log P: 0.5401024
• Molar Refractivity: 121.6356 cm^3
• Polarizability: 32.907608 Å^3
• Polar Surface Area: 124.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.13
• LOG S: -2.49
• Polar Surface Area: 124.5 Å^2
• Rotatable Bonds: 4