N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-5-methylpyrazine-2-carboxamide

• ChemBase ID: 631115
• Molecular Formular: C18H19ClN4O2
• Molecular Mass: 358.82206
• Monoisotopic Mass: 358.11965355
• SMILES: N1(C(=O)CC(NC(=O)c2ncc(nc2)C)C1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C18H19ClN4O2/c1-12-9-21-16(10-20-12)18(25)22-15-8-17(24)23(11-15)6-5-13-3-2-4-14(19)7-13/h2-4,7,9-10,15H,5-6,8,11H2,1H3,(H,22,25)
• InChIKey: YVWRAUFYALFAPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-5-methylpyrazine-2-carboxamide
• IUPAC Traditional name: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-5-methylpyrazine-2-carboxamide
• Synonyms: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-5-methyl-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.958306
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.990263
• LogD (pH = 7.4): 0.99026436
• Log P: 0.9902645
• Molar Refractivity: 94.212 cm^3
• Polarizability: 36.1719 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.23
• LOG S: -4.25
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5