1-ethyl-N-({1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 753909
• Molecular Formular: C17H24N4OS
• Molecular Mass: 332.46366
• Monoisotopic Mass: 332.16708241
• SMILES: c1(cn(nc1)CC)C(=O)NCC1CN(Cc2c(ccs2)C)CC1
• Canonical SMILES: CCn1ncc(c1)C(=O)NCC1CCN(C1)Cc1sccc1C
• InChI: InChI=1S/C17H24N4OS/c1-3-21-11-15(9-19-21)17(22)18-8-14-4-6-20(10-14)12-16-13(2)5-7-23-16/h5,7,9,11,14H,3-4,6,8,10,12H2,1-2H3,(H,18,22)
• InChIKey: OVBUGLWCNSRLSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-({1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-ethyl-N-({1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl}methyl)pyrazole-4-carboxamide
• Synonyms: 1-ethyl-N-({1-[(3-methyl-2-thienyl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.421365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2537712
• LogD (pH = 7.4): 0.18242797
• Log P: 2.067401
• Molar Refractivity: 105.7981 cm^3
• Polarizability: 35.436417 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.76
• LOG S: -3.13
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6