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

• ChemBase ID: 417354
• Molecular Formular: C17H26N8O
• Molecular Mass: 358.44134
• Monoisotopic Mass: 358.22295749
• SMILES: c1(n(c(nn1)C1CCN(C(=O)N2CCCC2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H26N8O/c1-2-25-15(11-24-13-18-12-19-24)20-21-16(25)14-5-9-23(10-6-14)17(26)22-7-3-4-8-22/h12-14H,2-11H2,1H3
• InChIKey: XXYPWKIFYRQQRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(pyrrolidine-1-carbonyl)piperidine
• IUPAC Traditional name: 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(pyrrolidine-1-carbonyl)piperidine
• Synonyms: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(pyrrolidin-1-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.630389
• LogD (pH = 7.4): -0.63002753
• Log P: -0.6300229
• Molar Refractivity: 111.3407 cm^3
• Polarizability: 36.512894 Å^3
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.14
• LOG S: -3.24
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 4