2-propyl-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-thiazole

• ChemBase ID: 793075
• Molecular Formular: C14H17N3OS2
• Molecular Mass: 307.43428
• Monoisotopic Mass: 307.08130418
• SMILES: c1(C(=O)N2C(c3nccs3)CCC2)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C14H17N3OS2/c1-2-4-12-16-10(9-20-12)14(18)17-7-3-5-11(17)13-15-6-8-19-13/h6,8-9,11H,2-5,7H2,1H3
• InChIKey: YJVPQHCMUALGQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyl-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-thiazole
• IUPAC Traditional name: 2-propyl-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-thiazole
• Synonyms: 2-propyl-4-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6580696
• LogD (pH = 7.4): 2.6582346
• Log P: 2.6582367
• Molar Refractivity: 79.8691 cm^3
• Polarizability: 30.465643 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.27
• LOG S: -2.53
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4