2-(3-chloro-4-methoxyphenyl)-6-(pyrrolidine-1-carbonyl)pyrazine

• ChemBase ID: 664283
• Molecular Formular: C16H16ClN3O2
• Molecular Mass: 317.77014
• Monoisotopic Mass: 317.09310445
• SMILES: c1(C(=O)N2CCCC2)nc(c2cc(c(cc2)OC)Cl)cnc1
• Canonical SMILES: COc1ccc(cc1Cl)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C16H16ClN3O2/c1-22-15-5-4-11(8-12(15)17)13-9-18-10-14(19-13)16(21)20-6-2-3-7-20/h4-5,8-10H,2-3,6-7H2,1H3
• InChIKey: UVBYZAILZVUHNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-methoxyphenyl)-6-(pyrrolidine-1-carbonyl)pyrazine
• IUPAC Traditional name: 2-(3-chloro-4-methoxyphenyl)-6-(pyrrolidine-1-carbonyl)pyrazine
• Synonyms: 2-(3-chloro-4-methoxyphenyl)-6-(pyrrolidin-1-ylcarbonyl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.10699
• LogD (pH = 7.4): 2.1069903
• Log P: 2.1069903
• Molar Refractivity: 83.8172 cm^3
• Polarizability: 33.37073 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.75
• LOG S: -3.01
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3