4-{[3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl}-1-propylpiperidine

• ChemBase ID: 692149
• Molecular Formular: C15H25N5S
• Molecular Mass: 307.4575
• Monoisotopic Mass: 307.18306683
• SMILES: n12c(sc(n2)CC2CCN(CC2)CCC)nnc1C(C)C
• Canonical SMILES: CCCN1CCC(CC1)Cc1nn2c(s1)nnc2C(C)C
• InChI: InChI=1S/C15H25N5S/c1-4-7-19-8-5-12(6-9-19)10-13-18-20-14(11(2)3)16-17-15(20)21-13/h11-12H,4-10H2,1-3H3
• InChIKey: WIPQNCPYVJXPOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2702752
• LogD (pH = 7.4): 1.3745533
• Log P: 2.8664548
• Molar Refractivity: 109.4821 cm^3
• Polarizability: 32.972523 Å^3
• Polar Surface Area: 46.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.09
• LOG S: -3.07
• Polar Surface Area: 46.32 Å^2
• Rotatable Bonds: 5