1-ethyl-N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-3,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 543932
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: c1(c(nn(c1C)CC)C)C(=O)NCC1CN(Cc2occc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)C(=O)NCC1CCN(C1)Cc1ccco1)C
• InChI: InChI=1S/C18H26N4O2/c1-4-22-14(3)17(13(2)20-22)18(23)19-10-15-7-8-21(11-15)12-16-6-5-9-24-16/h5-6,9,15H,4,7-8,10-12H2,1-3H3,(H,19,23)
• InChIKey: HTUJASCZBZBYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-3,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-ethyl-N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-3,5-dimethylpyrazole-4-carboxamide
• Synonyms: 1-ethyl-N-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}-3,5-dimethyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.843501
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7766268
• LogD (pH = 7.4): -0.013435938
• Log P: 1.0322764
• Molar Refractivity: 105.9991 cm^3
• Polarizability: 35.416344 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: 1.7
• LOG S: -3.06
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6