1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole

• ChemBase ID: 477581
• Molecular Formular: C13H14N6S2
• Molecular Mass: 318.42046
• Monoisotopic Mass: 318.07213648
• SMILES: c1(nnn(c1)Cc1nc(sc1)N1CCCC1)c1nccs1
• Canonical SMILES: C1CCN(C1)c1scc(n1)Cn1nnc(c1)c1nccs1
• InChI: InChI=1S/C13H14N6S2/c1-2-5-18(4-1)13-15-10(9-21-13)7-19-8-11(16-17-19)12-14-3-6-20-12/h3,6,8-9H,1-2,4-5,7H2
• InChIKey: SULDTDXURZICSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-4-(1,3-thiazol-2-yl)-1,2,3-triazole
• Synonyms: 1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7520788
• LogD (pH = 7.4): 2.7524676
• Log P: 2.7524724
• Molar Refractivity: 103.9981 cm^3
• Polarizability: 31.296488 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.93
• LOG S: -2.32
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4