5-[3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1-propylpiperidin-2-one

• ChemBase ID: 747312
• Molecular Formular: C14H21N5OS
• Molecular Mass: 307.41444
• Monoisotopic Mass: 307.14668132
• SMILES: n12c(sc(n1)C1CN(C(=O)CC1)CCC)nnc2C(C)C
• Canonical SMILES: CCCN1CC(CCC1=O)c1nn2c(s1)nnc2C(C)C
• InChI: InChI=1S/C14H21N5OS/c1-4-7-18-8-10(5-6-11(18)20)13-17-19-12(9(2)3)15-16-14(19)21-13/h9-10H,4-8H2,1-3H3
• InChIKey: NVVDCBVJUIZRDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1-propylpiperidin-2-one
• IUPAC Traditional name: 5-{3-isopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1-propylpiperidin-2-one
• Synonyms: 5-(3-isopropyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1-propylpiperidin-2-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8818582
• LogD (pH = 7.4): 1.8818606
• Log P: 1.8818606
• Molar Refractivity: 104.3785 cm^3
• Polarizability: 30.951765 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 1.83
• LOG S: -3.0