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

• ChemBase ID: 625898
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c1(n(c(nn1)C1CN(C(=O)C2CCC2)CCC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cccn1)C1CCC1
• InChI: InChI=1S/C17H24N6O/c1-21-15(12-23-10-4-8-18-23)19-20-16(21)14-7-3-9-22(11-14)17(24)13-5-2-6-13/h4,8,10,13-14H,2-3,5-7,9,11-12H2,1H3
• InChIKey: DJPPZMLNSLIRLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5600729
• LogD (pH = 7.4): 0.5603535
• Log P: 0.5603571
• Molar Refractivity: 103.2531 cm^3
• Polarizability: 34.379726 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.71
• LOG S: -2.2
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4