4-[1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1-(oxolane-2-carbonyl)piperidine

• ChemBase ID: 512284
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: n1c(c2nc(sc2)C)nn(c1C1CCN(C(=O)C2OCCC2)CC1)CC
• Canonical SMILES: CCn1nc(nc1C1CCN(CC1)C(=O)C1CCCO1)c1csc(n1)C
• InChI: InChI=1S/C18H25N5O2S/c1-3-23-17(20-16(21-23)14-11-26-12(2)19-14)13-6-8-22(9-7-13)18(24)15-5-4-10-25-15/h11,13,15H,3-10H2,1-2H3
• InChIKey: NOPKIPLXUDCGHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1-(oxolane-2-carbonyl)piperidine
• IUPAC Traditional name: 4-[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1-(oxolane-2-carbonyl)piperidine
• Synonyms: 4-[1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1-(tetrahydrofuran-2-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.953098
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8230107
• LogD (pH = 7.4): 1.823052
• Log P: 1.8230525
• Molar Refractivity: 121.7502 cm^3
• Polarizability: 38.59332 Å^3
• Polar Surface Area: 73.14 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 0.93
• LOG S: -2.73
• Polar Surface Area: 73.14 Å^2