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

• ChemBase ID: 850900
• Molecular Formular: C17H26N6O2
• Molecular Mass: 346.42734
• Monoisotopic Mass: 346.2117241
• SMILES: n1(c(nnc1C1CCN(C(=O)OCCC)CC1)Cn1cncc1)CC
• Canonical SMILES: CCCOC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cncc1
• InChI: InChI=1S/C17H26N6O2/c1-3-11-25-17(24)22-8-5-14(6-9-22)16-20-19-15(23(16)4-2)12-21-10-7-18-13-21/h7,10,13-14H,3-6,8-9,11-12H2,1-2H3
• InChIKey: QZIJPYFFPIGKCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC Traditional name: propyl 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• Synonyms: propyl 4-[4-ethyl-5-(1H-imidazol-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): 0.1873927
• LogD (pH = 7.4): 0.6521509
• Log P: 0.71286017
• Molar Refractivity: 95.9998 cm^3
• Polarizability: 35.824947 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.05
• LOG S: -2.62
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 7