1-ethyl-N-{[1-(furan-3-ylmethyl)pyrrolidin-3-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 715587
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: c1(n(nc(c1)C)CC)C(=O)NCC1CN(Cc2cocc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)NCC1CCN(C1)Cc1cocc1)C
• InChI: InChI=1S/C17H24N4O2/c1-3-21-16(8-13(2)19-21)17(22)18-9-14-4-6-20(10-14)11-15-5-7-23-12-15/h5,7-8,12,14H,3-4,6,9-11H2,1-2H3,(H,18,22)
• InChIKey: LZMNWRZFAVZBPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-{[1-(furan-3-ylmethyl)pyrrolidin-3-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-{[1-(furan-3-ylmethyl)pyrrolidin-3-yl]methyl}-5-methylpyrazole-3-carboxamide
• Synonyms: 1-ethyl-N-{[1-(3-furylmethyl)pyrrolidin-3-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4372635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9822903
• LogD (pH = 7.4): -0.22030437
• Log P: 0.83271503
• Molar Refractivity: 100.8494 cm^3
• Polarizability: 33.656704 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.62
• LOG S: -2.04
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6