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

• ChemBase ID: 602785
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)CCc2n[nH]c(c2C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C19H22N6O2/c1-12-13(2)22-23-14(12)8-9-17(26)25-11-5-7-16(25)19-21-18(24-27-19)15-6-3-4-10-20-15/h3-4,6,10,16H,5,7-9,11H2,1-2H3,(H,22,23)
• InChIKey: RJKXNFMYPPOLFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}propan-1-one
• Synonyms: 2-(5-{1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-pyrrolidinyl}-1,2,4-oxadiazol-3-yl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.737235
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.382792
• LogD (pH = 7.4): 2.3830278
• Log P: 2.383031
• Molar Refractivity: 111.7609 cm^3
• Polarizability: 38.15018 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.55
• LOG S: -3.19
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 5