N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}acetamide

• ChemBase ID: 496001
• Molecular Formular: C20H25N7O2
• Molecular Mass: 395.4582
• Monoisotopic Mass: 395.20697308
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1C(c2nc(no2)c2ccncc2)CCC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CCCC1c1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C20H25N7O2/c1-4-27-14(3)18(13(2)24-27)22-17(28)12-26-11-5-6-16(26)20-23-19(25-29-20)15-7-9-21-10-8-15/h7-10,16H,4-6,11-12H2,1-3H3,(H,22,28)
• InChIKey: OQLKFWGAKNDEBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}acetamide
• IUPAC Traditional name: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}acetamide
• Synonyms: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.42596
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1970025
• LogD (pH = 7.4): 1.618269
• Log P: 1.6274607
• Molar Refractivity: 132.8394 cm^3
• Polarizability: 41.41626 Å^3
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.16
• LOG S: -3.26
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 6