N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 464541
• Molecular Formular: C20H25ClN4O2
• Molecular Mass: 388.8911
• Monoisotopic Mass: 388.16660374
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2cc(Cl)ccc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NC1CC(=O)N(C1)CCc1cccc(c1)Cl)C
• InChI: InChI=1S/C20H25ClN4O2/c1-3-8-25-13-18(14(2)23-25)20(27)22-17-11-19(26)24(12-17)9-7-15-5-4-6-16(21)10-15/h4-6,10,13,17H,3,7-9,11-12H2,1-2H3,(H,22,27)
• InChIKey: SPKBQYRUYAOFER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-methyl-1-propylpyrazole-4-carboxamide
• Synonyms: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.578798
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.346814
• LogD (pH = 7.4): 2.3469474
• Log P: 2.3469493
• Molar Refractivity: 117.0738 cm^3
• Polarizability: 40.19709 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.59
• LOG S: -5.34
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5