2-{5-[1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase ID: 678723
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ncccc3)CCC2)c([nH]nc1C)C1CC1
• Canonical SMILES: O=C(c1c(C)n[nH]c1C1CC1)N1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H20N6O2/c1-11-15(16(23-22-11)12-7-8-12)19(26)25-10-4-6-14(25)18-21-17(24-27-18)13-5-2-3-9-20-13/h2-3,5,9,12,14H,4,6-8,10H2,1H3,(H,22,23)
• InChIKey: HISGKWUCXSSYRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC Traditional name: 2-{5-[1-(3-cyclopropyl-5-methyl-2H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• Synonyms: 2-(5-{1-[(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-2-pyrrolidinyl}-1,2,4-oxadiazol-3-yl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.790924
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0607517
• LogD (pH = 7.4): 2.0612252
• Log P: 2.0612485
• Molar Refractivity: 110.276 cm^3
• Polarizability: 37.223213 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.05
• LOG S: -2.75
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 4