3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[2-(furan-2-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase ID: 620513
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: N1(C(c2occc2)CCC1)C(=O)CCc1n[nH]c(c1C)C
• Canonical SMILES: O=C(N1CCCC1c1ccco1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C16H21N3O2/c1-11-12(2)17-18-13(11)7-8-16(20)19-9-3-5-14(19)15-6-4-10-21-15/h4,6,10,14H,3,5,7-9H2,1-2H3,(H,17,18)
• InChIKey: QVPIJMZHEXASFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[2-(furan-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[2-(furan-2-yl)pyrrolidin-1-yl]propan-1-one
• Synonyms: 3-{3-[2-(2-furyl)pyrrolidin-1-yl]-3-oxopropyl}-4,5-dimethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.737235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8371003
• LogD (pH = 7.4): 1.8373362
• Log P: 1.8373393
• Molar Refractivity: 81.2514 cm^3
• Polarizability: 30.499699 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.14
• LOG S: -3.12
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 4