3-(5-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid

• ChemBase ID: 582742
• Molecular Formular: C16H17N7O3
• Molecular Mass: 355.35128
• Monoisotopic Mass: 355.13928744
• SMILES: n12c(nnn1)ccc(C(=O)N1Cc3n(nc(c3)CCC(=O)O)CCC1)c2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccc2n(c1)nnn2
• InChI: InChI=1S/C16H17N7O3/c24-15(25)5-3-12-8-13-10-21(6-1-7-22(13)18-12)16(26)11-2-4-14-17-19-20-23(14)9-11/h2,4,8-9H,1,3,5-7,10H2,(H,24,25)
• InChIKey: CBFAOQJZXSYBQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(5-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• Synonyms: 3-[5-(tetrazolo[1,5-a]pyridin-6-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8655605
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.6250389
• LogD (pH = 7.4): -3.215155
• Log P: 0.017927025
• Molar Refractivity: 114.7973 cm^3
• Polarizability: 33.596367 Å^3
• Polar Surface Area: 118.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.92
• LOG S: -1.46
• Polar Surface Area: 118.51 Å^2
• Rotatable Bonds: 4