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

• ChemBase ID: 861745
• Molecular Formular: C18H27N9
• Molecular Mass: 369.46728
• Monoisotopic Mass: 369.23894191
• SMILES: c1(n(c(nn1)C1CCN(Cc2n(ccn2)CCC)CC1)C)Cn1ncnc1
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C18H27N9/c1-3-7-26-10-6-20-16(26)11-25-8-4-15(5-9-25)18-23-22-17(24(18)2)12-27-14-19-13-21-27/h6,10,13-15H,3-5,7-9,11-12H2,1-2H3
• InChIKey: DXJICHICDYWAMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.4511843
• LogD (pH = 7.4): -0.12422956
• Log P: 0.0488467
• Molar Refractivity: 117.3735 cm^3
• Polarizability: 38.94784 Å^3
• Polar Surface Area: 82.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.16
• LOG S: -2.33
• Polar Surface Area: 82.48 Å^2
• Rotatable Bonds: 7