3-benzyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole

• ChemBase ID: 692256
• Molecular Formular: C17H19N5S
• Molecular Mass: 325.43126
• Monoisotopic Mass: 325.13611663
• SMILES: c1(c2sc(nc2)CN2CCCC2)nc(n[nH]1)Cc1ccccc1
• Canonical SMILES: C1CCN(C1)Cc1ncc(s1)c1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H19N5S/c1-2-6-13(7-3-1)10-15-19-17(21-20-15)14-11-18-16(23-14)12-22-8-4-5-9-22/h1-3,6-7,11H,4-5,8-10,12H2,(H,19,20,21)
• InChIKey: AIHLUYFMFKLBBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-benzyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole
• Synonyms: 3-benzyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.290682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.97291064
• LogD (pH = 7.4): 2.55402
• Log P: 2.648704
• Molar Refractivity: 103.7706 cm^3
• Polarizability: 35.68043 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -3.14
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5