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

• ChemBase ID: 705105
• Molecular Formular: C16H22N8S
• Molecular Mass: 358.46448
• Monoisotopic Mass: 358.16881374
• SMILES: n1(c(nnc1C1CCN(c2sc(nn2)CC)CC1)Cn1cncc1)C
• Canonical SMILES: CCc1nnc(s1)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C16H22N8S/c1-3-14-19-21-16(25-14)24-7-4-12(5-8-24)15-20-18-13(22(15)2)10-23-9-6-17-11-23/h6,9,11-12H,3-5,7-8,10H2,1-2H3
• InChIKey: HTWQJBUGRVAXRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[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): 0.27828434
• LogD (pH = 7.4): 0.74383354
• Log P: 0.8045533
• Molar Refractivity: 100.4544 cm^3
• Polarizability: 35.907516 Å^3
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.06
• LOG S: -3.17
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 5