({4-ethyl-5-[1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase ID: 368818
• Molecular Formular: C17H29N7S
• Molecular Mass: 363.52406
• Monoisotopic Mass: 363.22051496
• SMILES: n1(c(nnc1C1CCN(c2sc(nn2)CCC)CC1)CN(C)C)CC
• Canonical SMILES: CCCc1nnc(s1)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C17H29N7S/c1-5-7-15-19-21-17(25-15)23-10-8-13(9-11-23)16-20-18-14(12-22(3)4)24(16)6-2/h13H,5-12H2,1-4H3
• InChIKey: NCJUMMOARKJMDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({4-ethyl-5-[1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC Traditional name: ({4-ethyl-5-[1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• Synonyms: ({4-ethyl-5-[1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0
• Log P: 1.4
• LOG S: -2.04
• Polar Surface Area: 62.97 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6206854
• LogD (pH = 7.4): 1.6587296
• Log P: 1.7176474
• Molar Refractivity: 105.8826 cm^3
• Polarizability: 38.422848 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 7