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

• ChemBase ID: 528306
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: C1(C(=O)N(CCc2cn(nc2)C)C)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)C1CN(C(=O)C1)Cc1ccncc1)C
• InChI: InChI=1S/C18H23N5O2/c1-21(8-5-15-10-20-22(2)11-15)18(25)16-9-17(24)23(13-16)12-14-3-6-19-7-4-14/h3-4,6-7,10-11,16H,5,8-9,12-13H2,1-2H3
• InChIKey: GOKSZWWRYPVRBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.49878246
• LogD (pH = 7.4): -0.39069757
• Log P: -0.38907668
• Molar Refractivity: 105.5828 cm^3
• Polarizability: 35.86932 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.17
• LOG S: -0.7
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6