2-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)pyridine-3-carboxylic acid

• ChemBase ID: 589167
• Molecular Formular: C18H17N5O3
• Molecular Mass: 351.35928
• Monoisotopic Mass: 351.13313943
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2c(C(=O)O)cccn2)CCC1
• Canonical SMILES: OC(=O)c1cccnc1CN1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H17N5O3/c24-18(25)12-5-3-9-20-14(12)11-23-10-4-7-15(23)17-21-16(22-26-17)13-6-1-2-8-19-13/h1-3,5-6,8-9,15H,4,7,10-11H2,(H,24,25)
• InChIKey: UDXOEKQGFBZIJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)pyridine-3-carboxylic acid
• Synonyms: 2-{[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1729028
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.4045075
• LogD (pH = 7.4): -1.1087209
• Log P: -0.37997192
• Molar Refractivity: 103.902 cm^3
• Polarizability: 35.882877 Å^3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.98
• LOG S: -2.6
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 5