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

• ChemBase ID: 656372
• Molecular Formular: C18H24N8S
• Molecular Mass: 384.50176
• Monoisotopic Mass: 384.18446381
• SMILES: n1(c(nnc1C1CCN(c2sc(nn2)CC)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CCc1nnc(s1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C18H24N8S/c1-2-16-21-23-18(27-16)25-8-5-13(6-9-25)17-22-20-15(26(17)14-3-4-14)11-24-10-7-19-12-24/h7,10,12-14H,2-6,8-9,11H2,1H3
• InChIKey: OPFKHHPJESIANT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.7439477
• LogD (pH = 7.4): 1.2093997
• Log P: 1.2701178
• Molar Refractivity: 107.6656 cm^3
• Polarizability: 38.85422 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: 0.04
• LOG S: -3.35
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 6