4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidine

• ChemBase ID: 484048
• Molecular Formular: C17H24N8S
• Molecular Mass: 372.49106
• Monoisotopic Mass: 372.18446381
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(nns2)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1snnc1C)Cn1cccn1
• InChI: InChI=1S/C17H24N8S/c1-3-25-16(12-24-8-4-7-18-24)20-21-17(25)14-5-9-23(10-6-14)11-15-13(2)19-22-26-15/h4,7-8,14H,3,5-6,9-12H2,1-2H3
• InChIKey: VTPWISDGFPAQCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidine
• IUPAC Traditional name: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidine
• Synonyms: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.1101198
• LogD (pH = 7.4): 0.5299198
• Log P: 0.8870187
• Molar Refractivity: 115.1705 cm^3
• Polarizability: 38.12373 Å^3
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.32
• LOG S: -2.04
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 6