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

• ChemBase ID: 833482
• Molecular Formular: C18H24N8S
• Molecular Mass: 384.50176
• Monoisotopic Mass: 384.18446381
• SMILES: c1(n(c(nn1)C1CCN(c2sc(nn2)CC)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: CCc1nnc(s1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C18H24N8S/c1-2-16-21-23-18(27-16)24-10-6-13(7-11-24)17-22-20-15(26(17)14-4-5-14)12-25-9-3-8-19-25/h3,8-9,13-14H,2,4-7,10-12H2,1H3
• InChIKey: FYCJFOCNKWNJPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-cyclopropyl-5-(1H-pyrazol-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-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-ethyl-1,3,4-thiadiazol-2-yl)piperidine
• Synonyms: 4-[4-cyclopropyl-5-(1H-pyrazol-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): 1.5919377
• LogD (pH = 7.4): 1.5927613
• Log P: 1.5927718
• Molar Refractivity: 118.7175 cm^3
• Polarizability: 38.84819 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: 0.42
• LOG S: -2.36
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 6