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

• ChemBase ID: 404331
• Molecular Formular: C18H24N8O
• Molecular Mass: 368.43616
• Monoisotopic Mass: 368.20730743
• SMILES: c1(n(c(nn1)C1CCN(c2nc(on2)CC)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: CCc1onc(n1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C18H24N8O/c1-2-16-20-18(23-27-16)24-10-6-13(7-11-24)17-22-21-15(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: SGEMWEPWICQLJU-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-1,2,4-oxadiazol-3-yl)piperidine
• IUPAC Traditional name: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidine
• Synonyms: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.489471
• LogD (pH = 7.4): 1.4902772
• Log P: 1.4902875
• Molar Refractivity: 114.4751 cm^3
• Polarizability: 37.056713 Å^3
• Polar Surface Area: 90.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.17
• LOG S: -3.05
• Polar Surface Area: 90.69 Å^2
• Rotatable Bonds: 6