1-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 831297
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: n1(nc(cc1C)C)C1CN(C/C(=C/c2occc2)/C)CC1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C17H23N3O/c1-13(9-17-5-4-8-21-17)11-19-7-6-16(12-19)20-15(3)10-14(2)18-20/h4-5,8-10,16H,6-7,11-12H2,1-3H3/b13-9+
• InChIKey: GJIPQRPMZJOSPN-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}-3,5-dimethylpyrazole
• Synonyms: 1-{1-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]pyrrolidin-3-yl}-3,5-dimethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.3389575
• LogD (pH = 7.4): 1.4356626
• Log P: 2.3368804
• Molar Refractivity: 96.8924 cm^3
• Polarizability: 32.404057 Å^3
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.82
• LOG S: -2.69
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 4