N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 723555
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: N1(C(=O)CC(NC(=O)c2cc(n[nH]2)c2n(ccc2)C)C1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CC(CC1=O)NC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C20H21N5O3/c1-24-9-5-7-16(24)14-11-15(23-22-14)20(27)21-13-10-19(26)25(12-13)17-6-3-4-8-18(17)28-2/h3-9,11,13H,10,12H2,1-2H3,(H,21,27)(H,22,23)
• InChIKey: MSUOZODKQICFQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[1-(2-methoxyphenyl)-5-oxo-3-pyrrolidinyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.372182
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2722512
• LogD (pH = 7.4): 1.2678264
• Log P: 1.2723192
• Molar Refractivity: 104.2368 cm^3
• Polarizability: 40.339436 Å^3
• Polar Surface Area: 92.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.73
• LOG S: -2.59
• Polar Surface Area: 92.25 Å^2
• Rotatable Bonds: 5