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

• ChemBase ID: 494286
• Molecular Formular: C14H21N7O2
• Molecular Mass: 319.36224
• Monoisotopic Mass: 319.17567295
• SMILES: c1(n(c(nn1)C1CCN(C(=O)OC)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)C(=O)OC
• InChI: InChI=1S/C14H21N7O2/c1-3-21-12(8-20-10-15-9-16-20)17-18-13(21)11-4-6-19(7-5-11)14(22)23-2/h9-11H,3-8H2,1-2H3
• InChIKey: BZCAIZUGRSMWLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.53070164
• LogD (pH = 7.4): -0.53034043
• Log P: -0.53033584
• Molar Refractivity: 96.9532 cm^3
• Polarizability: 31.316648 Å^3
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.66
• LOG S: -2.27
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 5