5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazine-2-carboxylic acid

• ChemBase ID: 760907
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c1(ncc(nc1)c1cc(C(N2CCCC2)C)ccc1)C(=O)O
• Canonical SMILES: CC(c1cccc(c1)c1cnc(cn1)C(=O)O)N1CCCC1
• InChI: InChI=1S/C17H19N3O2/c1-12(20-7-2-3-8-20)13-5-4-6-14(9-13)15-10-19-16(11-18-15)17(21)22/h4-6,9-12H,2-3,7-8H2,1H3,(H,21,22)
• InChIKey: PAMMUKAHWIOPKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazine-2-carboxylic acid
• Synonyms: 5-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4797301
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3559135
• LogD (pH = 7.4): -0.35520276
• Log P: -0.35364342
• Molar Refractivity: 83.8951 cm^3
• Polarizability: 33.67085 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.16
• LOG S: -2.36
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4