3-{[1-({7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase ID: 753123
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: OC(=O)c1cccc(c1)CC1CCN(C1)Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C18H19N5O3/c24-16-8-15(21-18-19-11-20-23(16)18)10-22-5-4-13(9-22)6-12-2-1-3-14(7-12)17(25)26/h1-3,7-8,11,13H,4-6,9-10H2,(H,25,26)(H,19,20,21)
• InChIKey: JZZQLXJPWGNAMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-({7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC Traditional name: 3-{[1-({7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)pyrrolidin-3-yl]methyl}benzoic acid
• Synonyms: 3-({1-[(7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3-pyrrolidinyl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8961315
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.84271574
• LogD (pH = 7.4): -0.8756921
• Log P: -0.8378825
• Molar Refractivity: 99.2754 cm^3
• Polarizability: 35.735878 Å^3
• Polar Surface Area: 100.35 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: 2.17
• LOG S: -3.63
• Polar Surface Area: 103.59 Å^2
• Rotatable Bonds: 5