2-propyl-N-[2-(1H-pyrrol-1-yl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 841548
• Molecular Formular: C13H17N3OS
• Molecular Mass: 263.35858
• Monoisotopic Mass: 263.10923318
• SMILES: c1(nc(sc1)CCC)C(=O)NCCn1cccc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCn1cccc1
• InChI: InChI=1S/C13H17N3OS/c1-2-5-12-15-11(10-18-12)13(17)14-6-9-16-7-3-4-8-16/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,14,17)
• InChIKey: IUHORYSFIGVQHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyl-N-[2-(1H-pyrrol-1-yl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-propyl-N-[2-(pyrrol-1-yl)ethyl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-propyl-N-[2-(1H-pyrrol-1-yl)ethyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.596544
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4656534
• LogD (pH = 7.4): 2.4656556
• Log P: 2.4656556
• Molar Refractivity: 72.2826 cm^3
• Polarizability: 27.394777 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.95
• LOG S: -2.79
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6