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

• ChemBase ID: 657937
• Molecular Formular: C17H24N8S
• Molecular Mass: 372.49106
• Monoisotopic Mass: 372.18446381
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2sc(nn2)CCC)CCC1)C
• Canonical SMILES: CCCc1nnc(s1)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H24N8S/c1-3-5-15-20-22-17(26-15)25-8-4-6-13(10-25)16-21-19-14(23(16)2)11-24-9-7-18-12-24/h7,9,12-13H,3-6,8,10-11H2,1-2H3
• InChIKey: VKRFPUIZZBAONN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.8789234
• LogD (pH = 7.4): 1.3443118
• Log P: 1.4050294
• Molar Refractivity: 104.9014 cm^3
• Polarizability: 37.73823 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: 5
• H Donor: 0
• Log P: 0.64
• LOG S: -2.46
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 6