3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 859463
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)Nc2cc3c(NC(=O)C3)cc2)CC1
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)NC(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C18H21N5O2/c1-11-7-12(2)23(21-11)15-5-6-22(10-15)18(25)19-14-3-4-16-13(8-14)9-17(24)20-16/h3-4,7-8,15H,5-6,9-10H2,1-2H3,(H,19,25)(H,20,24)
• InChIKey: QEJPAPKGZYNIQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)-N-(2-oxo-1,3-dihydroindol-5-yl)pyrrolidine-1-carboxamide
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.972772
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.92951286
• LogD (pH = 7.4): 0.9322453
• Log P: 0.93228143
• Molar Refractivity: 108.2182 cm^3
• Polarizability: 35.236164 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.41
• LOG S: -2.02
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 2