4-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]pyrrolidin-2-yl}-3,5-dimethyl-1,2-oxazole

• ChemBase ID: 707829
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(C2N(C(=O)c3ccc(n4nc(cc4C)C)cc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)C(=O)N1CCCC1c1c(C)noc1C)C
• InChI: InChI=1S/C21H24N4O2/c1-13-12-14(2)25(22-13)18-9-7-17(8-10-18)21(26)24-11-5-6-19(24)20-15(3)23-27-16(20)4/h7-10,12,19H,5-6,11H2,1-4H3
• InChIKey: YALVLMVHHBHXEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5721478
• LogD (pH = 7.4): 2.5734856
• Log P: 2.5735028
• Molar Refractivity: 106.0397 cm^3
• Polarizability: 39.497425 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.04
• LOG S: -3.6
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 3