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

• ChemBase ID: 584665
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(C2N(C(=O)c3cn(nc3)c3c(OC)cccc3)CCC2)c(onc1C)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C20H22N4O3/c1-13-19(14(2)27-22-13)17-8-6-10-23(17)20(25)15-11-21-24(12-15)16-7-4-5-9-18(16)26-3/h4-5,7,9,11-12,17H,6,8,10H2,1-3H3
• InChIKey: PUGKAIJAGHKDFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0848546
• LogD (pH = 7.4): 2.0848994
• Log P: 2.0849001
• Molar Refractivity: 102.7617 cm^3
• Polarizability: 38.51438 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.9
• LOG S: -3.49
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 4