5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-3-(4-methoxyphenyl)-1H-pyrazole

• ChemBase ID: 379407
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: c1(C(=O)N2C(c3occc3)CCC2)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCC1c1ccco1
• InChI: InChI=1S/C19H19N3O3/c1-24-14-8-6-13(7-9-14)15-12-16(21-20-15)19(23)22-10-2-4-17(22)18-5-3-11-25-18/h3,5-9,11-12,17H,2,4,10H2,1H3,(H,20,21)
• InChIKey: VYOXBILVHRZSTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-3-(4-methoxyphenyl)-1H-pyrazole
• IUPAC Traditional name: 3-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-5-(4-methoxyphenyl)-2H-pyrazole
• Synonyms: 5-{[2-(2-furyl)-1-pyrrolidinyl]carbonyl}-3-(4-methoxyphenyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.420053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6210399
• LogD (pH = 7.4): 2.617086
• Log P: 2.621112
• Molar Refractivity: 93.9368 cm^3
• Polarizability: 36.530033 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -2.7
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 4