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

• ChemBase ID: 542880
• Molecular Formular: C18H24N8O
• Molecular Mass: 368.43616
• Monoisotopic Mass: 368.20730743
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2nn(cc2)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccn(n1)C)Cn1cccn1
• InChI: InChI=1S/C18H24N8O/c1-3-26-16(13-25-9-4-8-19-25)20-21-17(26)14-5-11-24(12-6-14)18(27)15-7-10-23(2)22-15/h4,7-10,14H,3,5-6,11-13H2,1-2H3
• InChIKey: UQLMNYPEUMGOCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1-methyl-1H-pyrazole-3-carbonyl)piperidine
• IUPAC Traditional name: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpyrazole-3-carbonyl)piperidine
• Synonyms: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.20449473
• LogD (pH = 7.4): 0.20477393
• Log P: 0.2047775
• Molar Refractivity: 125.3574 cm^3
• Polarizability: 37.56749 Å^3
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.28
• LOG S: -2.1
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 5