4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide

• ChemBase ID: 429126
• Molecular Formular: C16H26N8O
• Molecular Mass: 346.43064
• Monoisotopic Mass: 346.22295749
• SMILES: c1(n(c(nn1)C1CCN(C(=O)NCCC)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)C(=O)NCCC
• InChI: InChI=1S/C16H26N8O/c1-3-7-18-16(25)22-8-5-13(6-9-22)15-21-20-14(24(15)4-2)10-23-12-17-11-19-23/h11-13H,3-10H2,1-2H3,(H,18,25)
• InChIKey: MXTQNFSOIYYQTD-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]-N-propylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide
• Synonyms: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.134164
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.38053215
• LogD (pH = 7.4): -0.3801707
• Log P: -0.38016608
• Molar Refractivity: 108.1756 cm^3
• Polarizability: 35.396744 Å^3
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.37
• LOG S: -2.04
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 6