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

• ChemBase ID: 705131
• Molecular Formular: C14H19N5OS
• Molecular Mass: 305.39856
• Monoisotopic Mass: 305.13103125
• SMILES: n1c(c2sc(nc2)CN2CCCC2)[nH]nc1C1COCC1
• Canonical SMILES: C1OCC(C1)c1n[nH]c(n1)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C14H19N5OS/c1-2-5-19(4-1)8-12-15-7-11(21-12)14-16-13(17-18-14)10-3-6-20-9-10/h7,10H,1-6,8-9H2,(H,16,17,18)
• InChIKey: SDKOPKZHGOLZNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.2329035
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8031856
• LogD (pH = 7.4): 0.76838917
• Log P: 0.84613556
• Molar Refractivity: 93.0444 cm^3
• Polarizability: 31.60336 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.05
• LOG S: -1.31
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 4