N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-{4-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 685568
• Molecular Formular: C20H23N7O2
• Molecular Mass: 393.44232
• Monoisotopic Mass: 393.19132301
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1ncc(c1)c1ncc(C(=O)N2CCCC2)cc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C)Cn1ncc(c1)c1ccc(cn1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H23N7O2/c1-14-9-18(25(2)24-14)23-19(28)13-27-12-16(11-22-27)17-6-5-15(10-21-17)20(29)26-7-3-4-8-26/h5-6,9-12H,3-4,7-8,13H2,1-2H3,(H,23,28)
• InChIKey: OLJSKRRRMMMRJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-{4-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-(2,5-dimethylpyrazol-3-yl)-2-{4-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrazol-1-yl}acetamide
• Synonyms: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-{4-[5-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]-1H-pyrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.067151
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.48017567
• LogD (pH = 7.4): 0.48109287
• Log P: 0.48110548
• Molar Refractivity: 131.0916 cm^3
• Polarizability: 41.48353 Å^3
• Polar Surface Area: 97.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.29
• LOG S: -3.62
• Polar Surface Area: 97.94 Å^2
• Rotatable Bonds: 5