3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(pent-2-yn-1-yl)piperidine

• ChemBase ID: 598897
• Molecular Formular: C17H24N6
• Molecular Mass: 312.41266
• Monoisotopic Mass: 312.2062448
• SMILES: c1(n(c(nn1)C1CN(CC#CCC)CCC1)C)Cn1nccc1
• Canonical SMILES: CCC#CCN1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C17H24N6/c1-3-4-5-10-22-11-6-8-15(13-22)17-20-19-16(21(17)2)14-23-12-7-9-18-23/h7,9,12,15H,3,6,8,10-11,13-14H2,1-2H3
• InChIKey: BYRSTNUVFQCBGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(pent-2-yn-1-yl)piperidine
• IUPAC Traditional name: 3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(pent-2-yn-1-yl)piperidine
• Synonyms: 3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-pent-2-yn-1-ylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6665104
• LogD (pH = 7.4): 1.0663345
• Log P: 1.6181797
• Molar Refractivity: 104.6637 cm^3
• Polarizability: 34.22514 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.85
• LOG S: -2.05
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6