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

• ChemBase ID: 669487
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCn1ncc(c1)C)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCCn1ncc(c1)C
• InChI: InChI=1S/C18H23N5O2/c1-14-9-21-23(11-14)7-3-6-20-18(25)16-8-17(24)22(13-16)12-15-4-2-5-19-10-15/h2,4-5,9-11,16H,3,6-8,12-13H2,1H3,(H,20,25)
• InChIKey: RXKBLNZSVWAKJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.289004
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32318345
• LogD (pH = 7.4): -0.25179628
• Log P: -0.25078505
• Molar Refractivity: 105.3141 cm^3
• Polarizability: 35.874054 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