3-{1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl}-4-methyl-1,2,5-oxadiazole

• ChemBase ID: 327283
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C18H19N5O3/c1-12-17(21-26-20-12)15-7-5-9-22(15)18(24)13-10-19-23(11-13)14-6-3-4-8-16(14)25-2/h3-4,6,8,10-11,15H,5,7,9H2,1-2H3
• InChIKey: PDOHOHQNBSLUBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3432946
• LogD (pH = 7.4): 1.3432996
• Log P: 1.3432997
• Molar Refractivity: 96.0935 cm^3
• Polarizability: 35.91021 Å^3
• Polar Surface Area: 86.28 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: 1.1
• LOG S: -2.72
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 4