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

• ChemBase ID: 412126
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: N1(C(=O)CC(C(=O)NCc2sc(nc2C)CCC)C1)Cc1cnccc1
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)C1CC(=O)N(C1)Cc1cccnc1)C
• InChI: InChI=1S/C19H24N4O2S/c1-3-5-17-22-13(2)16(26-17)10-21-19(25)15-8-18(24)23(12-15)11-14-6-4-7-20-9-14/h4,6-7,9,15H,3,5,8,10-12H2,1-2H3,(H,21,25)
• InChIKey: CQFCOPZSBUEKFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.014563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.78802586
• LogD (pH = 7.4): 0.86047286
• Log P: 0.86149764
• Molar Refractivity: 100.2803 cm^3
• Polarizability: 38.605057 Å^3
• Polar Surface Area: 75.19 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: 0.58
• LOG S: -1.11
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 7