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

• ChemBase ID: 346545
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: n1n(c(c(c1C)CCNC(=O)C1CN(C(=O)C1)Cc1cnccc1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)C1CN(C(=O)C1)Cc1cccnc1)C
• InChI: InChI=1S/C20H27N5O2/c1-4-25-15(3)18(14(2)23-25)7-9-22-20(27)17-10-19(26)24(13-17)12-16-6-5-8-21-11-16/h5-6,8,11,17H,4,7,9-10,12-13H2,1-3H3,(H,22,27)
• InChIKey: LWZVTLFYNXIPEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.359003
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7677176E-4
• LogD (pH = 7.4): 0.07394758
• Log P: 0.07498671
• Molar Refractivity: 115.1759 cm^3
• Polarizability: 39.387444 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: -0.04
• LOG S: -1.87
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7