1-cyclopropyl-N-methyl-5-oxo-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}pyrrolidine-3-carboxamide

• ChemBase ID: 338653
• Molecular Formular: C17H20N4O2S
• Molecular Mass: 344.4313
• Monoisotopic Mass: 344.1306969
• SMILES: N1(C(=O)CC(C(=O)N(Cc2cc(n[nH]2)c2sccc2)C)C1)C1CC1
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)c1cccs1)C)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C17H20N4O2S/c1-20(10-12-8-14(19-18-12)15-3-2-6-24-15)17(23)11-7-16(22)21(9-11)13-4-5-13/h2-3,6,8,11,13H,4-5,7,9-10H2,1H3,(H,18,19)
• InChIKey: CHLSCNBPSBYXEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-N-methyl-5-oxo-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopropyl-N-methyl-5-oxo-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}pyrrolidine-3-carboxamide
• Synonyms: 1-cyclopropyl-N-methyl-5-oxo-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.684391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8875472
• LogD (pH = 7.4): 0.8875722
• Log P: 0.88757473
• Molar Refractivity: 91.8989 cm^3
• Polarizability: 36.13703 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.46
• LOG S: -2.1
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5