5-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}-N-(furan-3-ylmethyl)thiophene-2-carboxamide

• ChemBase ID: 715769
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: s1c(C2N(Cc3n(cnc3)CC)CCC2)ccc1C(=O)NCc1cocc1
• Canonical SMILES: CCn1cncc1CN1CCCC1c1ccc(s1)C(=O)NCc1cocc1
• InChI: InChI=1S/C20H24N4O2S/c1-2-23-14-21-11-16(23)12-24-8-3-4-17(24)18-5-6-19(27-18)20(25)22-10-15-7-9-26-13-15/h5-7,9,11,13-14,17H,2-4,8,10,12H2,1H3,(H,22,25)
• InChIKey: VCHCDOVHKUBYSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}-N-(furan-3-ylmethyl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[(3-ethylimidazol-4-yl)methyl]pyrrolidin-2-yl}-N-(furan-3-ylmethyl)thiophene-2-carboxamide
• Synonyms: 5-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-pyrrolidinyl}-N-(3-furylmethyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.816196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6032159
• LogD (pH = 7.4): 2.2135437
• Log P: 2.4710512
• Molar Refractivity: 106.6772 cm^3
• Polarizability: 40.15997 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -4.09
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7