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

• ChemBase ID: 727022
• Molecular Formular: C15H23N7O3
• Molecular Mass: 349.38822
• Monoisotopic Mass: 349.18623763
• SMILES: c1(n(c(nn1)C1CCN(C(=O)OCCOC)CC1)C)Cn1ncnc1
• Canonical SMILES: COCCOC(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C15H23N7O3/c1-20-13(9-22-11-16-10-17-22)18-19-14(20)12-3-5-21(6-4-12)15(23)25-8-7-24-2/h10-12H,3-9H2,1-2H3
• InChIKey: JMSVFPBJZQMUFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.9344931
• LogD (pH = 7.4): -0.934124
• Log P: -0.9341193
• Molar Refractivity: 103.2481 cm^3
• Polarizability: 33.884842 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -1.18
• LOG S: -2.05
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 7