2-propyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 516654
• Molecular Formular: C13H15N3OS
• Molecular Mass: 261.3427
• Monoisotopic Mass: 261.09358312
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1ccncc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C13H15N3OS/c1-2-3-12-16-11(9-18-12)13(17)15-8-10-4-6-14-7-5-10/h4-7,9H,2-3,8H2,1H3,(H,15,17)
• InChIKey: HYWUZPIMZRZKBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-propyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
• Synonyms: 2-propyl-N-(4-pyridinylmethyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5508175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7574891
• LogD (pH = 7.4): 1.8655542
• Log P: 1.8671752
• Molar Refractivity: 70.9938 cm^3
• Polarizability: 26.944712 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.4
• LOG S: -1.0
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5