N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 844277
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCn1ncc(c1)C)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCCn1ncc(c1)C
• InChI: InChI=1S/C18H23N5O2/c1-14-10-21-23(11-14)8-4-7-20-18(25)15-9-17(24)22(12-15)13-16-5-2-3-6-19-16/h2-3,5-6,10-11,15H,4,7-9,12-13H2,1H3,(H,20,25)
• InChIKey: FEWOQAHLNUUXNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[3-(4-methylpyrazol-1-yl)propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.295241
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18712349
• LogD (pH = 7.4): -0.16954227
• Log P: -0.16931316
• Molar Refractivity: 104.7919 cm^3
• Polarizability: 35.87489 Å^3
• Polar Surface Area: 80.12 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: -0.68
• LOG S: -1.12
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7