1-[(2S)-2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 536908
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1[C@H](c2nc(no2)c2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)c1cccnc1)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C19H22N6O2/c1-12-13(2)22-25(14(12)3)11-17(26)24-9-5-7-16(24)19-21-18(23-27-19)15-6-4-8-20-10-15/h4,6,8,10,16H,5,7,9,11H2,1-3H3/t16-/m0/s1
• InChIKey: RSMSPLJCFALPHL-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(2S)-2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(trimethylpyrazol-1-yl)ethanone
• Synonyms: 3-(5-{(2S)-1-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7524265
• LogD (pH = 7.4): 1.7603463
• Log P: 1.7604479
• Molar Refractivity: 122.5402 cm^3
• Polarizability: 38.064297 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.36
• LOG S: -3.89
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 4