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

• ChemBase ID: 725974
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)C1CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)C1CN(C(=O)C1)Cc1cccnc1)C
• InChI: InChI=1S/C20H27N5O2/c1-4-8-25-15(3)18(14(2)23-25)11-22-20(27)17-9-19(26)24(13-17)12-16-6-5-7-21-10-16/h5-7,10,17H,4,8-9,11-13H2,1-3H3,(H,22,27)
• InChIKey: OWOLGTQZHGAHGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.183027
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23463947
• LogD (pH = 7.4): 0.30781385
• Log P: 0.3088479
• Molar Refractivity: 114.9449 cm^3
• Polarizability: 39.38578 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: 0.11
• LOG S: -2.0
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7