1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 592197
• Molecular Formular: C17H22N8OS
• Molecular Mass: 386.47458
• Monoisotopic Mass: 386.16372836
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2c(nns2)CC)CCC1)C
• Canonical SMILES: CCc1nnsc1C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H22N8OS/c1-3-13-15(27-22-19-13)17(26)25-7-4-5-12(9-25)16-21-20-14(23(16)2)10-24-8-6-18-11-24/h6,8,11-12H,3-5,7,9-10H2,1-2H3
• InChIKey: ZFZQYNUPLDIBCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.10487556
• LogD (pH = 7.4): 0.35988626
• Log P: 0.42059565
• Molar Refractivity: 104.172 cm^3
• Polarizability: 37.764584 Å^3
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.32
• LOG S: -3.05
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 5