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

• ChemBase ID: 571814
• Molecular Formular: C16H25N7O2
• Molecular Mass: 347.4154
• Monoisotopic Mass: 347.20697308
• SMILES: c1(n(c(nn1)C1CCN(C(=O)OC(C)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)C(=O)OC(C)C
• InChI: InChI=1S/C16H25N7O2/c1-4-23-14(9-22-11-17-10-18-22)19-20-15(23)13-5-7-21(8-6-13)16(24)25-12(2)3/h10-13H,4-9H2,1-3H3
• InChIKey: WKRQDUPOGHXPRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC Traditional name: isopropyl 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• Synonyms: isopropyl 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): 0.24268134
• LogD (pH = 7.4): 0.24304254
• Log P: 0.24304715
• Molar Refractivity: 106.1206 cm^3
• Polarizability: 34.97225 Å^3
• Polar Surface Area: 90.96 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: 0.22
• LOG S: -3.23
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 6