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

• ChemBase ID: 356664
• Molecular Formular: C15H22N6O2
• Molecular Mass: 318.37418
• Monoisotopic Mass: 318.18042397
• SMILES: c1(n(c(nn1)C1CCN(C(=O)OC)CC1)CC)Cn1nccc1
• Canonical SMILES: COC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C15H22N6O2/c1-3-21-13(11-20-8-4-7-16-20)17-18-14(21)12-5-9-19(10-6-12)15(22)23-2/h4,7-8,12H,3,5-6,9-11H2,1-2H3
• InChIKey: JONVWNQQFBGOLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC Traditional name: methyl 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• Synonyms: methyl 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.15590242
• LogD (pH = 7.4): 0.15618026
• Log P: 0.15618381
• Molar Refractivity: 97.7791 cm^3
• Polarizability: 32.155174 Å^3
• Polar Surface Area: 78.07 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: 0.37
• LOG S: -1.84
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 5