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

• ChemBase ID: 583064
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nnc(s1)C)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCc1nnc(s1)C
• InChI: InChI=1S/C16H19N5O2S/c1-11-19-20-14(24-11)4-6-18-16(23)13-7-15(22)21(10-13)9-12-3-2-5-17-8-12/h2-3,5,8,13H,4,6-7,9-10H2,1H3,(H,18,23)
• InChIKey: ZKQFCIBRQCQLPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.737253
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1932613
• LogD (pH = 7.4): -1.1219937
• Log P: -1.120984
• Molar Refractivity: 90.826 cm^3
• Polarizability: 34.19304 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: -1.49
• LOG S: -0.46
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 6