N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 440036
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: N1(C(=O)CC(C(=O)NCc2nnc(s2)CC)C1)Cc1cnccc1
• Canonical SMILES: CCc1nnc(s1)CNC(=O)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C16H19N5O2S/c1-2-13-19-20-14(24-13)8-18-16(23)12-6-15(22)21(10-12)9-11-4-3-5-17-7-11/h3-5,7,12H,2,6,8-10H2,1H3,(H,18,23)
• InChIKey: BTVKJCLSBUYVDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.768306
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.72973704
• LogD (pH = 7.4): -0.6584722
• Log P: -0.65746087
• Molar Refractivity: 90.7535 cm^3
• Polarizability: 34.19354 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.13
• LOG S: -0.76
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 6